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ENAMINE-ZINC05131454

 MMsINC code: MMs01592698
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(=O)NC1CCCCC1)C(NC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C23H29N3O2/c1-17(22(27)26-23(28)25-20-15-9-4-10-16-20)24-21(18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-3,5-8,11-14,17,20-21,24H,4,9-10,15-16H2,1H3,(H2,25,26,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.09273  SlogP: 4.0081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732516  Sterimol/B1: 2.25522  Sterimol/B2: 2.34674  Sterimol/B3: 6.41092
  Sterimol/B4: 8.61041  Sterimol/L: 19.3635 
 
 Surface and Volume Properties
  Accessible surface: 693.713  Positive charged surface: 455.323  Negative charged surface: 238.39  Volume: 393.375
  Hydrophobic surface: 585.851  Hydrophilic surface: 107.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.