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NCID-ZINC05121143

 MMsINC code: MMs02443360
Type: Tautomer
Formula: C21H29ClN4
SMILES:   Clc1ccc(cc1)\C=C/c1nc(ncc1)NC(CCCN(CC)CC)C
InChI:   InChI=1/C21H29ClN4/c1-4-26(5-2)16-6-7-17(3)24-21-23-15-14-20(25-21)13-10-18-8-11-19(22)12-9-18/h8-15,17H,4-7,16H2,1-3H3,(H,23,24,25)/b13-10-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.944 g/mol  logS: -5.10349  SlogP: 5.2228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151635  Sterimol/B1: 4.38035  Sterimol/B2: 5.51849  Sterimol/B3: 5.63828
  Sterimol/B4: 6.18441  Sterimol/L: 15.8689 
 
 Surface and Volume Properties
  Accessible surface: 675.399  Positive charged surface: 448.308  Negative charged surface: 227.091  Volume: 387.125
  Hydrophobic surface: 588.137  Hydrophilic surface: 87.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02443359
NCID-ZINC05121143