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NCID-ZINC04830964

 MMsINC code: MMs02410897
Type: Neutral
Formula: C25H25Cl2N3O2
SMILES:   Clc1c2c(nc3c(ccc(Cl)c3)c2Nc2cc(CN(CC)CC)c(O)cc2)c(OC)cc1
InChI:   InChI=1/C25H25Cl2N3O2/c1-4-30(5-2)14-15-12-17(7-10-21(15)31)28-24-18-8-6-16(26)13-20(18)29-25-22(32-3)11-9-19(27)23(24)25/h6-13,31H,4-5,14H2,1-3H3,(H,28,29)

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Potential Energy
Epot(MMFF94)=157.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.4 g/mol  logS: -7.1233  SlogP: 7.2608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776424  Sterimol/B1: 3.73788  Sterimol/B2: 4.26622  Sterimol/B3: 5.01086
  Sterimol/B4: 8.89941  Sterimol/L: 18.7384 
 
 Surface and Volume Properties
  Accessible surface: 715.426  Positive charged surface: 434.335  Negative charged surface: 275.529  Volume: 434.375
  Hydrophobic surface: 591.549  Hydrophilic surface: 123.877
 
 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


MMs02410898
NCID-ZINC04830964