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CHEMDIV-ZINC03025555

 MMsINC code: MMs00904328
Type: Neutral
Formula: C24H27N3O
SMILES:   O=C(NCCC=1CCCCC=1)c1cc2ncn(c2cc1)-c1ccc(cc1C)C
InChI:   InChI=1/C24H27N3O/c1-17-8-10-22(18(2)14-17)27-16-26-21-15-20(9-11-23(21)27)24(28)25-13-12-19-6-4-3-5-7-19/h6,8-11,14-16H,3-5,7,12-13H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -6.27032  SlogP: 5.26264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401595  Sterimol/B1: 2.32159  Sterimol/B2: 3.08737  Sterimol/B3: 4.9802
  Sterimol/B4: 7.64596  Sterimol/L: 21.6321 
 
 Surface and Volume Properties
  Accessible surface: 688.953  Positive charged surface: 458.167  Negative charged surface: 230.786  Volume: 386.125
  Hydrophobic surface: 606.925  Hydrophilic surface: 82.028
 
 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.