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CHEMDIV-ZINC02936534

 MMsINC code: MMs00894021
Type: Neutral
Formula: C25H32ClN3O2
SMILES:   Clc1cc(C2NC3(N=C(C2)c2ccc(OCC)cc2)CCN(CC3)C(C)C)c(O)cc1
InChI:   InChI=1/C25H32ClN3O2/c1-4-31-20-8-5-18(6-9-20)22-16-23(21-15-19(26)7-10-24(21)30)28-25(27-22)11-13-29(14-12-25)17(2)3/h5-10,15,17,23,28,30H,4,11-14,16H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.003 g/mol  logS: -5.26074  SlogP: 5.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976485  Sterimol/B1: 4.3172  Sterimol/B2: 4.73659  Sterimol/B3: 6.42586
  Sterimol/B4: 9.78201  Sterimol/L: 16.8856 
 
 Surface and Volume Properties
  Accessible surface: 738.768  Positive charged surface: 464.818  Negative charged surface: 273.951  Volume: 435.125
  Hydrophobic surface: 618.099  Hydrophilic surface: 120.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00894022
CHEMDIV-ZINC02936534