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PUBCHEM-ZINC03657847

 MMsINC code: MMs03035485
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCc1cccnc1
InChI:   InChI=1/C24H23N3O3/c1-27-22(17-9-11-18(30-2)12-10-17)21(19-7-3-4-8-20(19)24(27)29)23(28)26-15-16-6-5-13-25-14-16/h3-14,21-22H,15H2,1-2H3,(H,26,28)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -3.98406  SlogP: 3.679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941542  Sterimol/B1: 2.49951  Sterimol/B2: 4.68997  Sterimol/B3: 5.01036
  Sterimol/B4: 9.1082  Sterimol/L: 14.9373 
 
 Surface and Volume Properties
  Accessible surface: 643.317  Positive charged surface: 438.386  Negative charged surface: 204.931  Volume: 382.875
  Hydrophobic surface: 561.072  Hydrophilic surface: 82.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.