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PUBCHEM-ZINC00921301

 MMsINC code: MMs02743069
Type: Neutral
Formula: C25H26N4O3
SMILES:   Oc1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H26N4O3/c30-21-13-11-18(12-14-21)23(24(31)28-19-7-3-1-4-8-19)29(20-9-5-2-6-10-20)25(32)22-17-26-15-16-27-22/h2,5-6,9-17,19,23,30H,1,3-4,7-8H2,(H,28,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.508 g/mol  logS: -3.93518  SlogP: 4.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147012  Sterimol/B1: 3.12553  Sterimol/B2: 5.66532  Sterimol/B3: 5.84775
  Sterimol/B4: 7.88529  Sterimol/L: 15.8467 
 
 Surface and Volume Properties
  Accessible surface: 677.814  Positive charged surface: 507.45  Negative charged surface: 170.364  Volume: 412.125
  Hydrophobic surface: 559.927  Hydrophilic surface: 117.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.