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COMGENEX-ZINC06710258

 MMsINC code: MMs01190865
Type: Neutral
Formula: C21H28N4O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1CCNC(=O)C1CCC1)cc(cc2)C(O)=O
InChI:   InChI=1/C21H28N4O4/c26-20(15-2-1-3-15)22-7-6-19-23-17-14-16(21(27)28)4-5-18(17)25(19)9-8-24-10-12-29-13-11-24/h4-5,14-15H,1-3,6-13H2,(H,22,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -2.72086  SlogP: 1.79187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070931  Sterimol/B1: 3.04679  Sterimol/B2: 4.23342  Sterimol/B3: 5.14736
  Sterimol/B4: 10.1688  Sterimol/L: 17.6697 
 
 Surface and Volume Properties
  Accessible surface: 706.799  Positive charged surface: 391.62  Negative charged surface: 145.585  Volume: 388.5
  Hydrophobic surface: 534.491  Hydrophilic surface: 172.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.