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CHEMSTAR-ZINC00624080

 MMsINC code: MMs01075975
Type: Neutral
Formula: C28H31N3O3
SMILES:   O(CC(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccccc2C)cc1)c1ccc(cc1C)C
InChI:   InChI=1/C28H31N3O3/c1-20-8-13-26(22(3)18-20)34-19-27(32)29-23-9-11-24(12-10-23)30-14-16-31(17-15-30)28(33)25-7-5-4-6-21(25)2/h4-13,18H,14-17,19H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.574 g/mol  logS: -6.45073  SlogP: 4.59176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359395  Sterimol/B1: 3.61745  Sterimol/B2: 4.36062  Sterimol/B3: 5.30775
  Sterimol/B4: 5.54591  Sterimol/L: 24.1316 
 
 Surface and Volume Properties
  Accessible surface: 807.809  Positive charged surface: 521.167  Negative charged surface: 286.642  Volume: 455.75
  Hydrophobic surface: 721.965  Hydrophilic surface: 85.844
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.