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CHEMDIV-ZINC03008001

 MMsINC code: MMs00901328
Type: Neutral
Formula: C29H31N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(Cc1ccccc1)C
InChI:   InChI=1/C29H31N3O2/c1-3-34-24-16-14-23(15-17-24)28-20-26(25-12-7-8-13-27(25)31-28)29(33)30-18-9-19-32(2)21-22-10-5-4-6-11-22/h4-8,10-17,20H,3,9,18-19,21H2,1-2H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.586 g/mol  logS: -6.75988  SlogP: 5.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028739  Sterimol/B1: 2.18877  Sterimol/B2: 3.68621  Sterimol/B3: 4.40392
  Sterimol/B4: 15.2908  Sterimol/L: 19.1583 
 
 Surface and Volume Properties
  Accessible surface: 830.705  Positive charged surface: 533.273  Negative charged surface: 286.36  Volume: 466.75
  Hydrophobic surface: 737.096  Hydrophilic surface: 93.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00901329
CHEMDIV-ZINC03008001