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CHEMDIV-ZINC03060934

 MMsINC code: MMs00909137
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C23H25N3O2/c27-21(25-18-11-5-2-6-12-18)16-26-20-14-8-7-13-19(20)23(24-15-22(26)28)17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.44111  SlogP: 3.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194641  Sterimol/B1: 2.53619  Sterimol/B2: 4.8165  Sterimol/B3: 5.14949
  Sterimol/B4: 9.01632  Sterimol/L: 14.4585 
 
 Surface and Volume Properties
  Accessible surface: 644.994  Positive charged surface: 433.307  Negative charged surface: 211.687  Volume: 370.25
  Hydrophobic surface: 571.264  Hydrophilic surface: 73.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.