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NCID-ZINC01577157

 MMsINC code: MMs02235470
Type: Tautomer
Formula: C19H28ClN3
SMILES:   Clc1cc2ncc(C)c(NC(CCCN(CC)CC)C)c2cc1
InChI:   InChI=1/C19H28ClN3/c1-5-23(6-2)11-7-8-15(4)22-19-14(3)13-21-18-12-16(20)9-10-17(18)19/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.907 g/mol  logS: -3.9477  SlogP: 5.11902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077295  Sterimol/B1: 3.34655  Sterimol/B2: 3.82996  Sterimol/B3: 4.46306
  Sterimol/B4: 6.07207  Sterimol/L: 17.5695 
 
 Surface and Volume Properties
  Accessible surface: 610.77  Positive charged surface: 404.003  Negative charged surface: 204.295  Volume: 348
  Hydrophobic surface: 515.716  Hydrophilic surface: 95.054
 
 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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Parent related molecule:


MMs02235469
NCID-ZINC01577157