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CHEMDIV-ZINC06803704

 MMsINC code: MMs01030859
Type: Neutral
Formula: C24H27ClN2O2
SMILES:   Clc1ccccc1Cn1c2c(cccc2)c(CNC2CCC(CC2)C)c1C(O)=O
InChI:   InChI=1/C24H27ClN2O2/c1-16-10-12-18(13-11-16)26-14-20-19-7-3-5-9-22(19)27(23(20)24(28)29)15-17-6-2-4-8-21(17)25/h2-9,16,18,26H,10-15H2,1H3,(H,28,29)/t16-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.945 g/mol  logS: -5.92016  SlogP: 6.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506975  Sterimol/B1: 3.31887  Sterimol/B2: 3.91078  Sterimol/B3: 4.10492
  Sterimol/B4: 7.20995  Sterimol/L: 18.7805 
 
 Surface and Volume Properties
  Accessible surface: 661.411  Positive charged surface: 407.766  Negative charged surface: 248.905  Volume: 401.875
  Hydrophobic surface: 552.349  Hydrophilic surface: 109.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.