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CHEMDIV-ZINC04762713

 MMsINC code: MMs00949363
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5079 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: 0.114686  Sterimol/B1: 2.10368  Sterimol/B2: 2.56287  Sterimol/B3: 5.77001
  Sterimol/B4: 9.12673  Sterimol/L: 16.6858 
 
 Surface and Volume Properties
  Accessible surface: 666.141  Positive charged surface: 473.603  Negative charged surface: 192.538  Volume: 388.625
  Hydrophobic surface: 578.385  Hydrophilic surface: 87.756
 
 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.