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NCID-ZINC04366439

 MMsINC code: MMs02384253
Type: Neutral
Formula: C25H24ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(CN4CCCC4)c(O)cc3)c2cc1
InChI:   InChI=1/C25H24ClN3O2/c1-31-19-6-8-22-21(14-19)25(20-7-4-17(26)13-23(20)28-22)27-18-5-9-24(30)16(12-18)15-29-10-2-3-11-29/h4-9,12-14,30H,2-3,10-11,15H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.939 g/mol  logS: -6.28697  SlogP: 6.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735548  Sterimol/B1: 2.19968  Sterimol/B2: 3.52504  Sterimol/B3: 4.46206
  Sterimol/B4: 12.1973  Sterimol/L: 17.332 
 
 Surface and Volume Properties
  Accessible surface: 707.308  Positive charged surface: 457.362  Negative charged surface: 244.389  Volume: 410.375
  Hydrophobic surface: 607.93  Hydrophilic surface: 99.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02384254
NCID-ZINC04366439