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CHEMDIV-ZINC06806689

 MMsINC code: MMs01034140
Type: Neutral
Formula: C27H24N4O
SMILES:   O=C(N1CCC(CC1)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)c1cccnc
1
InChI:   InChI=1/C27H24N4O/c32-26(19-6-5-13-28-16-19)31-14-11-27(12-15-31,22-17-29-24-9-3-1-7-20(22)24)23-18-30-25-10-4-2-8-21(23)25/h1-10,13,16-18,29-30H,11-12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -4.64545  SlogP: 5.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234826  Sterimol/B1: 2.67466  Sterimol/B2: 2.91268  Sterimol/B3: 6.48236
  Sterimol/B4: 9.18274  Sterimol/L: 15.0023 
 
 Surface and Volume Properties
  Accessible surface: 665.28  Positive charged surface: 416.458  Negative charged surface: 245.909  Volume: 408.25
  Hydrophobic surface: 542.776  Hydrophilic surface: 122.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.