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CHEMDIV-ZINC06807135

 MMsINC code: MMs01034613
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(NCCC=1CCCCC=1)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C23H26N4O/c1-18-21(22(28)24-15-14-19-10-4-2-5-11-19)23(26-16-8-9-17-26)27(25-18)20-12-6-3-7-13-20/h3,6-10,12-13,16-17H,2,4-5,11,14-15H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -4.43801  SlogP: 4.59172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346747  Sterimol/B1: 2.28455  Sterimol/B2: 3.3908  Sterimol/B3: 3.5915
  Sterimol/B4: 9.29938  Sterimol/L: 19.4516 
 
 Surface and Volume Properties
  Accessible surface: 671.494  Positive charged surface: 417.05  Negative charged surface: 254.444  Volume: 382
  Hydrophobic surface: 590.479  Hydrophilic surface: 81.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.