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PUBCHEM-ZINC03690838

 MMsINC code: MMs03043892
Type: Neutral
Formula: C23H31ClN2O3
SMILES:   Clc1cc(C2NCCc3c2ccc(OCCN(CC)CC)c3)c(OC)cc1OC
InChI:   InChI=1/C23H31ClN2O3/c1-5-26(6-2)11-12-29-17-7-8-18-16(13-17)9-10-25-23(18)19-14-20(24)22(28-4)15-21(19)27-3/h7-8,13-15,23,25H,5-6,9-12H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.965 g/mol  logS: -4.51489  SlogP: 4.40837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104909  Sterimol/B1: 3.36175  Sterimol/B2: 5.40119  Sterimol/B3: 5.55159
  Sterimol/B4: 9.27121  Sterimol/L: 17.2288 
 
 Surface and Volume Properties
  Accessible surface: 717.236  Positive charged surface: 523.48  Negative charged surface: 193.756  Volume: 411.125
  Hydrophobic surface: 650.561  Hydrophilic surface: 66.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03043893
PUBCHEM-ZINC03690838