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CHEMDIV-ZINC04904716

 MMsINC code: MMs00962827
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCc1cc(ccc1)C)C1CCCC1
InChI:   InChI=1/C27H29N3O2/c1-18-8-7-9-19(16-18)14-15-28-26(31)22-17-30(20-10-3-4-11-20)27(32)25-24(22)21-12-5-6-13-23(21)29(25)2/h5-9,12-13,16-17,20H,3-4,10-11,14-15H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.59819  SlogP: 4.94409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636874  Sterimol/B1: 2.24038  Sterimol/B2: 6.09001  Sterimol/B3: 6.55384
  Sterimol/B4: 8.3207  Sterimol/L: 17.9855 
 
 Surface and Volume Properties
  Accessible surface: 733.089  Positive charged surface: 475.475  Negative charged surface: 251.609  Volume: 429.625
  Hydrophobic surface: 672.786  Hydrophilic surface: 60.303
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.