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COMGENEX-ZINC06874243

 MMsINC code: MMs01220856
Type: Neutral
Formula: C21H29N3O2
SMILES:   O(C)c1ccc(-n2nc(CCC)c(C(=O)N3CCCC3)c2CCC)cc1
InChI:   InChI=1/C21H29N3O2/c1-4-8-18-20(21(25)23-14-6-7-15-23)19(9-5-2)24(22-18)16-10-12-17(26-3)13-11-16/h10-13H,4-9,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -4.24245  SlogP: 4.02184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106227  Sterimol/B1: 2.42896  Sterimol/B2: 4.1013  Sterimol/B3: 4.48557
  Sterimol/B4: 9.76099  Sterimol/L: 17.022 
 
 Surface and Volume Properties
  Accessible surface: 642.477  Positive charged surface: 463.974  Negative charged surface: 178.503  Volume: 368.375
  Hydrophobic surface: 546.097  Hydrophilic surface: 96.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.