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NCID-ZINC04769467

 MMsINC code: MMs02402247
Type: Neutral
Formula: C27H28ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC3(CCN(CC3)C)c3ccccc3)c2cc1
InChI:   InChI=1/C27H28ClN3O/c1-31-14-12-27(13-15-31,19-6-4-3-5-7-19)18-29-26-22-10-8-20(28)16-25(22)30-24-11-9-21(32-2)17-23(24)26/h3-11,16-17H,12-15,18H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.994 g/mol  logS: -6.42999  SlogP: 6.1255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175725  Sterimol/B1: 2.15086  Sterimol/B2: 2.81827  Sterimol/B3: 6.35257
  Sterimol/B4: 13.2144  Sterimol/L: 15.3925 
 
 Surface and Volume Properties
  Accessible surface: 684.279  Positive charged surface: 441.899  Negative charged surface: 233.654  Volume: 436.625
  Hydrophobic surface: 640.41  Hydrophilic surface: 43.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs02402248
NCID-ZINC04769467