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IBS-ZINC05323050

 MMsINC code: MMs01938920
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1ccc(cc1)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C23H29N3O2/c1-15(2)12-21(23(28)25-19-10-8-16(3)9-11-19)26-22(27)20-13-17-6-4-5-7-18(17)14-24-20/h4-11,15,20-21,24H,12-14H2,1-3H3,(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)=118.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.51159  SlogP: 3.44529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307835  Sterimol/B1: 2.33171  Sterimol/B2: 3.26233  Sterimol/B3: 3.68594
  Sterimol/B4: 10.1776  Sterimol/L: 19.1583 
 
 Surface and Volume Properties
  Accessible surface: 694.446  Positive charged surface: 446.434  Negative charged surface: 248.012  Volume: 387.375
  Hydrophobic surface: 571.994  Hydrophilic surface: 122.452
 
 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.