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PUBCHEM-ZINC03697702

 MMsINC code: MMs03047226
Type: Neutral
Formula: C28H29N3O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)-c2cc(cc(c2)C)C)cc1
InChI:   InChI=1/C28H29N3O/c1-20-16-21(2)18-23(17-20)27-26-10-6-7-15-29-28(26)31(30-27)24-11-13-25(14-12-24)32-19-22-8-4-3-5-9-22/h3-5,8-9,11-14,16-18,29H,6-7,10,15,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -7.39522  SlogP: 6.74971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338184  Sterimol/B1: 2.55249  Sterimol/B2: 4.69606  Sterimol/B3: 6.0888
  Sterimol/B4: 6.77966  Sterimol/L: 22.2962 
 
 Surface and Volume Properties
  Accessible surface: 769.497  Positive charged surface: 483.797  Negative charged surface: 285.7  Volume: 437.125
  Hydrophobic surface: 726.956  Hydrophilic surface: 42.541
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.