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NCID-ZINC05104161

 MMsINC code: MMs02440506
Type: Neutral
Formula: C37H41N3
SMILES:   N(C1CCC(CC1)C(C1CCC(Nc2ccccc2)CC1)=C1C=CC(=Nc2ccccc2)C=C1)c1
ccccc1
InChI:   InChI=1/C37H41N3/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33/h1-17,22-23,29-30,35-36,39-40H,18-21,24-27H2/t29-,30-,35+,36+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.756 g/mol  logS: -9.07275  SlogP: 9.5235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680685  Sterimol/B1: 3.13558  Sterimol/B2: 5.29184  Sterimol/B3: 8.57972
  Sterimol/B4: 8.91013  Sterimol/L: 19.7555 
 
 Surface and Volume Properties
  Accessible surface: 873.082  Positive charged surface: 530.404  Negative charged surface: 339.992  Volume: 556.5
  Hydrophobic surface: 847.399  Hydrophilic surface: 25.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.