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PUBCHEM-ZINC02611634

 MMsINC code: MMs02907070
Type: Neutral
Formula: C23H26N4O3
SMILES:   O=C1NC(=O)N(C=2NCN(CC1=2)C(c1ccccc1)c1ccccc1)CCCOC
InChI:   InChI=1/C23H26N4O3/c1-30-14-8-13-27-21-19(22(28)25-23(27)29)15-26(16-24-21)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,20,24H,8,13-16H2,1H3,(H,25,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.07079  SlogP: 2.5341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1169  Sterimol/B1: 3.55628  Sterimol/B2: 4.76556  Sterimol/B3: 5.35163
  Sterimol/B4: 8.39352  Sterimol/L: 17.1979 
 
 Surface and Volume Properties
  Accessible surface: 679.27  Positive charged surface: 462.116  Negative charged surface: 217.154  Volume: 390.625
  Hydrophobic surface: 536.92  Hydrophilic surface: 142.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.