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PUBCHEM-ZINC03737705

 MMsINC code: MMs03064803
Type: Neutral
Formula: C22H25ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(ccc1OC)C(C)(C)C
InChI:   InChI=1/C22H25ClN2O/c1-22(2,3)13-5-8-19(26-4)17(11-13)20-21-15(9-10-24-20)16-12-14(23)6-7-18(16)25-21/h5-8,11-12,20,24-25H,9-10H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.908 g/mol  logS: -6.32422  SlogP: 5.45797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231955  Sterimol/B1: 3.16809  Sterimol/B2: 4.69361  Sterimol/B3: 6.05426
  Sterimol/B4: 6.15384  Sterimol/L: 15.9914 
 
 Surface and Volume Properties
  Accessible surface: 627.471  Positive charged surface: 402.507  Negative charged surface: 219.228  Volume: 364.5
  Hydrophobic surface: 548.56  Hydrophilic surface: 78.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064804
PUBCHEM-ZINC03737705