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CHEMDIV-ZINC03025577

MMsINC code: MMs00904335

Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(NC1CCCCCC1)c1cc2ncn(c2cc1)-c1ccc(cc1C)C
InChI:   InChI=1/C23H27N3O/c1-16-9-11-21(17(2)13-16)26-15-24-20-14-18(10-12-22(20)26)23(27)25-19-7-5-3-4-6-8-19/h9-15,19H,3-8H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -6.28933  SlogP: 5.09494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497095  Sterimol/B1: 2.4563  Sterimol/B2: 3.58633  Sterimol/B3: 4.3332
  Sterimol/B4: 7.2223  Sterimol/L: 19.742 
 
 Surface and Volume Properties
  Accessible surface: 648.072  Positive charged surface: 428.06  Negative charged surface: 220.012  Volume: 370
  Hydrophobic surface: 588.04  Hydrophilic surface: 60.032
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.