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CHEMDIV-ZINC04894235

 MMsINC code: MMs00961815
Type: Neutral
Formula: C24H27ClN2O2
SMILES:   Clc1ccc(cc1)CCN1C(c2c(cccc2)C1=O)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C24H27ClN2O2/c1-16-6-12-19(13-7-16)26-23(28)22-20-4-2-3-5-21(20)24(29)27(22)15-14-17-8-10-18(25)11-9-17/h2-5,8-11,16,19,22H,6-7,12-15H2,1H3,(H,26,28)/t16-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.945 g/mol  logS: -6.27001  SlogP: 4.86997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641482  Sterimol/B1: 2.72465  Sterimol/B2: 4.11268  Sterimol/B3: 4.47632
  Sterimol/B4: 10.6402  Sterimol/L: 17.6677 
 
 Surface and Volume Properties
  Accessible surface: 705.646  Positive charged surface: 411.156  Negative charged surface: 294.49  Volume: 403
  Hydrophobic surface: 620.574  Hydrophilic surface: 85.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.