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NCID-ZINC01687504

MMsINC code: MMs02320212

Type: Tautomer
Formula: C24H30ClN3
SMILES:   Clc1cc2nc(cc(NC(CCCN(CC)CC)C)c2cc1)-c1ccccc1
InChI:   InChI=1/C24H30ClN3/c1-4-28(5-2)15-9-10-18(3)26-24-17-22(19-11-7-6-8-12-19)27-23-16-20(25)13-14-21(23)24/h6-8,11-14,16-18H,4-5,9-10,15H2,1-3H3,(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.978 g/mol  logS: -6.18241  SlogP: 6.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14775  Sterimol/B1: 3.76206  Sterimol/B2: 4.02333  Sterimol/B3: 5.99579
  Sterimol/B4: 10.5498  Sterimol/L: 17.2832 
 
 Surface and Volume Properties
  Accessible surface: 722.191  Positive charged surface: 431.314  Negative charged surface: 280.312  Volume: 409.375
  Hydrophobic surface: 634.708  Hydrophilic surface: 87.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02320211
NCID-ZINC01687504