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COMGENEX-ZINC04929634

 MMsINC code: MMs01170846
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.849 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: 0.0455139  Sterimol/B1: 2.42333  Sterimol/B2: 3.63917  Sterimol/B3: 4.60247
  Sterimol/B4: 8.15899  Sterimol/L: 18.4309 
 
 Surface and Volume Properties
  Accessible surface: 657.506  Positive charged surface: 486.248  Negative charged surface: 171.258  Volume: 358.625
  Hydrophobic surface: 560.772  Hydrophilic surface: 96.734
 
 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.