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IFLAB-ZINC02457464

 MMsINC code: MMs01990568
Type: Neutral
Formula: C23H28N4O2
SMILES:   O=C(NC1CCCC1)C1(N(C(=O)c2nccnc2)c2ccccc2)CCCCC1
InChI:   InChI=1/C23H28N4O2/c28-21(20-17-24-15-16-25-20)27(19-11-3-1-4-12-19)23(13-7-2-8-14-23)22(29)26-18-9-5-6-10-18/h1,3-4,11-12,15-18H,2,5-10,13-14H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -3.48515  SlogP: 3.8851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367461  Sterimol/B1: 2.70504  Sterimol/B2: 5.52993  Sterimol/B3: 6.78923
  Sterimol/B4: 7.68447  Sterimol/L: 13.2435 
 
 Surface and Volume Properties
  Accessible surface: 598.431  Positive charged surface: 445.995  Negative charged surface: 152.436  Volume: 384.75
  Hydrophobic surface: 548.004  Hydrophilic surface: 50.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.