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ENAMINE-ZINC06602438

 MMsINC code: MMs01683613
Type: Neutral
Formula: C25H25ClN3+
SMILES:   Clc1ccccc1-n1nc(-c2ccc(cc2)C)c(c1)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C25H24ClN3/c1-18-12-14-21(15-13-18)25-22(16-27-19(2)20-8-4-3-5-9-20)17-29(28-25)24-11-7-6-10-23(24)26/h3-15,17,19,27H,16H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.949 g/mol  logS: -6.9534  SlogP: 5.68762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844492  Sterimol/B1: 2.01647  Sterimol/B2: 3.99283  Sterimol/B3: 4.02097
  Sterimol/B4: 13.7578  Sterimol/L: 16.1299 
 
 Surface and Volume Properties
  Accessible surface: 717.326  Positive charged surface: 393.639  Negative charged surface: 323.687  Volume: 412.625
  Hydrophobic surface: 664.935  Hydrophilic surface: 52.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01683614
ENAMINE-ZINC06602438