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NCID-ZINC01685205

MMsINC code: MMs02318417

Type: Neutral
Formula: C13H21N3
SMILES:   N(CCNC(=N)c1ccccc1)(CC)CC
InChI:   InChI=1/C13H21N3/c1-3-16(4-2)11-10-15-13(14)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.332 g/mol  logS: -2.28408  SlogP: 1.94337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458784  Sterimol/B1: 3.13041  Sterimol/B2: 3.46273  Sterimol/B3: 3.67662
  Sterimol/B4: 5.03788  Sterimol/L: 15.1122 
 
 Surface and Volume Properties
  Accessible surface: 495.064  Positive charged surface: 338.662  Negative charged surface: 156.401  Volume: 245
  Hydrophobic surface: 391.955  Hydrophilic surface: 103.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02318418
NCID-ZINC01685205


MMs02318419
NCID-ZINC01685205