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NCID-ZINC01602377

 MMsINC code: MMs02255261
Type: Tautomer
Formula: C14H18N4
SMILES:   n1ccccc1N(CCN(C)C)c1ncccc1
InChI:   InChI=1/C14H18N4/c1-17(2)11-12-18(13-7-3-5-9-15-13)14-8-4-6-10-16-14/h3-10H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.326 g/mol  logS: -1.14028  SlogP: 2.1763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087525  Sterimol/B1: 2.24371  Sterimol/B2: 4.11797  Sterimol/B3: 4.36296
  Sterimol/B4: 7.87972  Sterimol/L: 12.4028 
 
 Surface and Volume Properties
  Accessible surface: 485.594  Positive charged surface: 381.581  Negative charged surface: 104.013  Volume: 253.75
  Hydrophobic surface: 457.196  Hydrophilic surface: 28.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs02255260
NCID-ZINC01602377