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IBS-ZINC04147480

 MMsINC code: MMs01881830
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=C\C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C)CCC
InChI:   InChI=1/C27H23N3O2/c1-3-16-29-24-11-7-5-8-20(24)22(26(29)31)17-25-28-23-10-6-4-9-21(23)27(32)30(25)19-14-12-18(2)13-15-19/h4-15,17H,3,16H2,1-2H3/b22-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.44047  SlogP: 5.52562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926271  Sterimol/B1: 2.46595  Sterimol/B2: 4.16703  Sterimol/B3: 5.14281
  Sterimol/B4: 10.1547  Sterimol/L: 16.176 
 
 Surface and Volume Properties
  Accessible surface: 689.694  Positive charged surface: 405.768  Negative charged surface: 283.926  Volume: 412
  Hydrophobic surface: 590.191  Hydrophilic surface: 99.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.