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COMGENEX-ZINC04490198

 MMsINC code: MMs01141592
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1CCCC1CN(C(=O)c1nccnc1)CCC(=O)NCCc1ccccc1
InChI:   InChI=1/C21H26N4O3/c26-20(24-10-8-17-5-2-1-3-6-17)9-13-25(16-18-7-4-14-28-18)21(27)19-15-22-11-12-23-19/h1-3,5-6,11-12,15,18H,4,7-10,13-14,16H2,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -1.64054  SlogP: 1.84677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372846  Sterimol/B1: 2.82858  Sterimol/B2: 3.89807  Sterimol/B3: 4.23515
  Sterimol/B4: 8.17287  Sterimol/L: 19.6235 
 
 Surface and Volume Properties
  Accessible surface: 689.661  Positive charged surface: 514.222  Negative charged surface: 175.438  Volume: 375.75
  Hydrophobic surface: 596.494  Hydrophilic surface: 93.167
 
 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.