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IBS-ZINC06764241

 MMsINC code: MMs01971561
Type: Neutral
Formula: C24H27ClN2O3
SMILES:   Clc1cc2c(OC(=O)C=C2CC)c(CNC2CCN(CC2)Cc2ccccc2)c1O
InChI:   InChI=1/C24H27ClN2O3/c1-2-17-12-22(28)30-24-19(17)13-21(25)23(29)20(24)14-26-18-8-10-27(11-9-18)15-16-6-4-3-5-7-16/h3-7,12-13,18,26,29H,2,8-11,14-15H2,1H3

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Potential Energy
Epot(MMFF94)=86.6394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.944 g/mol  logS: -5.94763  SlogP: 5.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441983  Sterimol/B1: 3.15758  Sterimol/B2: 3.69013  Sterimol/B3: 4.01045
  Sterimol/B4: 7.34143  Sterimol/L: 18.9147 
 
 Surface and Volume Properties
  Accessible surface: 712.524  Positive charged surface: 443.287  Negative charged surface: 269.237  Volume: 407.625
  Hydrophobic surface: 573.966  Hydrophilic surface: 138.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01971562
IBS-ZINC06764241