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ENAMINE-ZINC06832140

 MMsINC code: MMs01701676
Type: Neutral
Formula: C23H33N5O3
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(C(=O)CN1CCCc2cc(ccc12)C)CCCC
InChI:   InChI=1/C23H33N5O3/c1-4-6-13-27(20-21(24)28(11-5-2)23(31)25-22(20)30)19(29)15-26-12-7-8-17-14-16(3)9-10-18(17)26/h9-10,14H,4-8,11-13,15,24H2,1-3H3,(H,25,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -4.6398  SlogP: 2.46589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074724  Sterimol/B1: 2.25739  Sterimol/B2: 2.99329  Sterimol/B3: 5.40272
  Sterimol/B4: 11.3019  Sterimol/L: 19.2215 
 
 Surface and Volume Properties
  Accessible surface: 729.754  Positive charged surface: 505.859  Negative charged surface: 223.896  Volume: 420.75
  Hydrophobic surface: 525.129  Hydrophilic surface: 204.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.