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ENAMINE-ZINC02660528

 MMsINC code: MMs01281854
Type: Neutral
Formula: C23H29N5O2
SMILES:   OC(CNc1nc2c(n1CC(=O)N1CCN(CC1)Cc1ccccc1)cccc2)C
InChI:   InChI=1/C23H29N5O2/c1-18(29)15-24-23-25-20-9-5-6-10-21(20)28(23)17-22(30)27-13-11-26(12-14-27)16-19-7-3-2-4-8-19/h2-10,18,29H,11-17H2,1H3,(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -4.10267  SlogP: 2.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891344  Sterimol/B1: 2.43334  Sterimol/B2: 4.29671  Sterimol/B3: 4.79169
  Sterimol/B4: 11.8468  Sterimol/L: 18.1584 
 
 Surface and Volume Properties
  Accessible surface: 729.456  Positive charged surface: 501.174  Negative charged surface: 228.282  Volume: 407.125
  Hydrophobic surface: 600.476  Hydrophilic surface: 128.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01281855
ENAMINE-ZINC02660528