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PUBCHEM-ZINC03687868

 MMsINC code: MMs03042330
Type: Neutral
Formula: C23H29ClN2O
SMILES:   Clc1cc(-c2[nH]c3c(cc(cc3)C(CC)C)c2CCCCN)c(OC)cc1
InChI:   InChI=1/C23H29ClN2O/c1-4-15(2)16-8-10-21-19(13-16)18(7-5-6-12-25)23(26-21)20-14-17(24)9-11-22(20)27-3/h8-11,13-15,26H,4-7,12,25H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.951 g/mol  logS: -7.00414  SlogP: 6.29177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146385  Sterimol/B1: 3.87948  Sterimol/B2: 4.93513  Sterimol/B3: 6.7557
  Sterimol/B4: 7.36126  Sterimol/L: 16.7498 
 
 Surface and Volume Properties
  Accessible surface: 709.798  Positive charged surface: 478.155  Negative charged surface: 227.279  Volume: 392.125
  Hydrophobic surface: 576.774  Hydrophilic surface: 133.024
 
 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


MMs03042331
PUBCHEM-ZINC03687868