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PUBCHEM-ZINC05931643

 MMsINC code: MMs03450057
Type: Neutral
Formula: C21H23ClN4O3
SMILES:   Clc1cc(N2CCN(CC2)CC2=NC(=O)c3cc(OC)c(OC)cc3N2)ccc1
InChI:   InChI=1/C21H23ClN4O3/c1-28-18-11-16-17(12-19(18)29-2)23-20(24-21(16)27)13-25-6-8-26(9-7-25)15-5-3-4-14(22)10-15/h3-5,10-12H,6-9,13H2,1-2H3,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=193.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.893 g/mol  logS: -4.79498  SlogP: 3.1436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332723  Sterimol/B1: 2.0682  Sterimol/B2: 3.98563  Sterimol/B3: 4.07114
  Sterimol/B4: 7.78555  Sterimol/L: 19.9582 
 
 Surface and Volume Properties
  Accessible surface: 676.669  Positive charged surface: 468.86  Negative charged surface: 207.809  Volume: 380.75
  Hydrophobic surface: 575.092  Hydrophilic surface: 101.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03450058
PUBCHEM-ZINC05931643