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COMGENEX-ZINC04929635

 MMsINC code: MMs01170847
Type: Neutral
Formula: C20H24N4O3
SMILES:   O1CCCC1CN(C(=O)c1nccnc1)CCC(=O)NCc1ccccc1
InChI:   InChI=1/C20H24N4O3/c25-19(23-13-16-5-2-1-3-6-16)8-11-24(15-17-7-4-12-27-17)20(26)18-14-21-9-10-22-18/h1-3,5-6,9-10,14,17H,4,7-8,11-13,15H2,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -1.57907  SlogP: 2.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586948  Sterimol/B1: 2.55071  Sterimol/B2: 4.91245  Sterimol/B3: 5.47752
  Sterimol/B4: 5.88724  Sterimol/L: 18.2894 
 
 Surface and Volume Properties
  Accessible surface: 660.194  Positive charged surface: 487.109  Negative charged surface: 173.085  Volume: 359.875
  Hydrophobic surface: 551.463  Hydrophilic surface: 108.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.