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CHEMDIV-ZINC04762723

 MMsINC code: MMs00949366
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCc1ncccc1)C1CCC(CC1)C
InChI:   InChI=1/C23H29N3O2/c1-17-10-12-19(13-11-17)22(27)26-21(15-18-7-3-2-4-8-18)23(28)25-16-20-9-5-6-14-24-20/h2-9,14,17,19,21H,10-13,15-16H2,1H3,(H,25,28)(H,26,27)/t17-,19+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.79747  SlogP: 3.51797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886106  Sterimol/B1: 2.42461  Sterimol/B2: 4.96734  Sterimol/B3: 5.75378
  Sterimol/B4: 5.98022  Sterimol/L: 17.3099 
 
 Surface and Volume Properties
  Accessible surface: 636.92  Positive charged surface: 431.481  Negative charged surface: 205.438  Volume: 385.25
  Hydrophobic surface: 546.128  Hydrophilic surface: 90.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.