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CHEMDIV-ZINC04909847

 MMsINC code: MMs00964122
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1ccc(cc1)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H25N3O2/c1-3-17-12-14-18(15-13-17)29-26(31)24-20-9-4-5-10-21(20)27(32)30(2)25(24)22-16-28-23-11-7-6-8-19(22)23/h4-16,24-25,28H,3H2,1-2H3,(H,29,31)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.52682  SlogP: 5.37497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136371  Sterimol/B1: 4.12876  Sterimol/B2: 4.64984  Sterimol/B3: 6.19943
  Sterimol/B4: 8.2408  Sterimol/L: 18.6718 
 
 Surface and Volume Properties
  Accessible surface: 704.774  Positive charged surface: 436.369  Negative charged surface: 264.682  Volume: 417.5
  Hydrophobic surface: 602.191  Hydrophilic surface: 102.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.