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NCID-ZINC01564988

 MMsINC code: MMs02226599
Type: Ionized
Formula: C25H30ClN4O2+
SMILES:   Clc1ccc(-n2nc(c3CCc4cc(OC)ccc4-c23)C(=O)NCC[NH+](CC)CC)cc1
InChI:   InChI=1/C25H29ClN4O2/c1-4-29(5-2)15-14-27-25(31)23-22-12-6-17-16-20(32-3)11-13-21(17)24(22)30(28-23)19-9-7-18(26)8-10-19/h7-11,13,16H,4-6,12,14-15H2,1-3H3,(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.994 g/mol  logS: -6.07796  SlogP: 2.95434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399742  Sterimol/B1: 2.36705  Sterimol/B2: 5.00348  Sterimol/B3: 6.8227
  Sterimol/B4: 6.88282  Sterimol/L: 20.5819 
 
 Surface and Volume Properties
  Accessible surface: 779.45  Positive charged surface: 524.602  Negative charged surface: 254.848  Volume: 447.25
  Hydrophobic surface: 654.581  Hydrophilic surface: 124.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02226598
NCID-ZINC01564988