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CHEMDIV-ZINC03025505

MMsINC code: MMs00904311

Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(NC1CCCCCC1)c1cc2ncn(c2cc1)-c1ccc(cc1)CC
InChI:   InChI=1/C23H27N3O/c1-2-17-9-12-20(13-10-17)26-16-24-21-15-18(11-14-22(21)26)23(27)25-19-7-5-3-4-6-8-19/h9-16,19H,2-8H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -6.64408  SlogP: 5.04047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265346  Sterimol/B1: 2.96387  Sterimol/B2: 2.99268  Sterimol/B3: 3.81774
  Sterimol/B4: 6.54914  Sterimol/L: 20.9518 
 
 Surface and Volume Properties
  Accessible surface: 663.343  Positive charged surface: 439.552  Negative charged surface: 223.791  Volume: 374.375
  Hydrophobic surface: 579.025  Hydrophilic surface: 84.318
 
 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.