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CHEMDIV-ZINC04762714

 MMsINC code: MMs00949364
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCc1cccnc1)C1CCC(CC1)C
InChI:   InChI=1/C23H29N3O2/c1-17-9-11-20(12-10-17)22(27)26-21(14-18-6-3-2-4-7-18)23(28)25-16-19-8-5-13-24-15-19/h2-8,13,15,17,20-21H,9-12,14,16H2,1H3,(H,25,28)(H,26,27)/t17-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.64455  SlogP: 3.51797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909198  Sterimol/B1: 2.40201  Sterimol/B2: 4.87566  Sterimol/B3: 5.92129
  Sterimol/B4: 6.00014  Sterimol/L: 17.3055 
 
 Surface and Volume Properties
  Accessible surface: 632.751  Positive charged surface: 440.874  Negative charged surface: 191.877  Volume: 384.875
  Hydrophobic surface: 537.72  Hydrophilic surface: 95.031
 
 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.