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CHEMDIV-ZINC06785862

 MMsINC code: MMs01023510
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1ccccc1C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C27H25N3O2/c1-17-10-4-8-14-22(17)28-26(31)24-19-12-5-6-13-20(19)27(32)30(3)25(24)21-16-29(2)23-15-9-7-11-18(21)23/h4-16,24-25H,1-3H3,(H,28,31)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -5.59216  SlogP: 5.49062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221315  Sterimol/B1: 3.86711  Sterimol/B2: 4.37202  Sterimol/B3: 7.04646
  Sterimol/B4: 7.67055  Sterimol/L: 16.6347 
 
 Surface and Volume Properties
  Accessible surface: 693.852  Positive charged surface: 431.201  Negative charged surface: 259.127  Volume: 417.25
  Hydrophobic surface: 651.342  Hydrophilic surface: 42.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.