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PUBCHEM-ZINC02867564

 MMsINC code: MMs02947107
Type: Neutral
Formula: C30H29N3O2
SMILES:   O=C(N1CCCC1)c1ccc(NC(=O)c2c3c(nc(-c4ccc(cc4)CC)c2C)cccc3)cc1
InChI:   InChI=1/C30H29N3O2/c1-3-21-10-12-22(13-11-21)28-20(2)27(25-8-4-5-9-26(25)32-28)29(34)31-24-16-14-23(15-17-24)30(35)33-18-6-7-19-33/h4-5,8-17H,3,6-7,18-19H2,1-2H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.581 g/mol  logS: -8.08072  SlogP: 6.26089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460823  Sterimol/B1: 2.44586  Sterimol/B2: 3.60162  Sterimol/B3: 4.91924
  Sterimol/B4: 11.1105  Sterimol/L: 21.6812 
 
 Surface and Volume Properties
  Accessible surface: 789.798  Positive charged surface: 491.33  Negative charged surface: 290.705  Volume: 459.25
  Hydrophobic surface: 679.879  Hydrophilic surface: 109.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.