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PUBCHEM-ZINC03687184

 MMsINC code: MMs03041886
Type: Neutral
Formula: C25H28ClN3O
SMILES:   Clc1cc(c2[nH]c(-c3c4c(nc(cc4)C)c(OCC)cc3)c(c2c1)CCCCN)C
InChI:   InChI=1/C25H28ClN3O/c1-4-30-22-11-10-19(20-9-8-16(3)28-25(20)22)24-18(7-5-6-12-27)21-14-17(26)13-15(2)23(21)29-24/h8-11,13-14,29H,4-7,12,27H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.972 g/mol  logS: -6.37417  SlogP: 6.33341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284219  Sterimol/B1: 2.50688  Sterimol/B2: 4.95292  Sterimol/B3: 8.5936
  Sterimol/B4: 8.92568  Sterimol/L: 17.711 
 
 Surface and Volume Properties
  Accessible surface: 747.187  Positive charged surface: 482.334  Negative charged surface: 258.007  Volume: 419.625
  Hydrophobic surface: 624.208  Hydrophilic surface: 122.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs03041887
PUBCHEM-ZINC03687184