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ANALYTICONDISCOVERY-ZINC03839729

 MMsINC code: MMs00026750
Type: Neutral
Formula: C23H29N5O5
SMILES:   OCC(=O)NC1CC(N(CC1)C(=O)c1n(ccc1)C)C(=O)NC(Cc1ccccc1)C(=O)N
InChI:   InChI=1/C23H29N5O5/c1-27-10-5-8-18(27)23(33)28-11-9-16(25-20(30)14-29)13-19(28)22(32)26-17(21(24)31)12-15-6-3-2-4-7-15/h2-8,10,16-17,19,29H,9,11-14H2,1H3,(H2,24,31)(H,25,30)(H,26,32)/t16-,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=255.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.515 g/mol  logS: -2.71808  SlogP: -0.32123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242424  Sterimol/B1: 2.51849  Sterimol/B2: 4.18367  Sterimol/B3: 5.33075
  Sterimol/B4: 9.79808  Sterimol/L: 15.2574 
 
 Surface and Volume Properties
  Accessible surface: 639.945  Positive charged surface: 427.161  Negative charged surface: 212.784  Volume: 415.625
  Hydrophobic surface: 423.03  Hydrophilic surface: 216.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.