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IBS-ZINC06658871

 MMsINC code: MMs01959670
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1ccc(cc1C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C23H29N3O2/c1-14(2)21(23(28)25-19-10-9-15(3)11-16(19)4)26-22(27)20-12-17-7-5-6-8-18(17)13-24-20/h5-11,14,20-21,24H,12-13H2,1-4H3,(H,25,28)(H,26,27)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.84339  SlogP: 3.36361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614922  Sterimol/B1: 2.50688  Sterimol/B2: 3.75421  Sterimol/B3: 4.63493
  Sterimol/B4: 8.24013  Sterimol/L: 19.9285 
 
 Surface and Volume Properties
  Accessible surface: 672.089  Positive charged surface: 430.002  Negative charged surface: 242.086  Volume: 386.125
  Hydrophobic surface: 554.227  Hydrophilic surface: 117.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.