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NANOSIN-ZINC04747839

 MMsINC code: MMs02211331
Type: Tautomer
Formula: C14H25N3
SMILES:   N(CCC12CC3(CC(C1)CC(C2)C3)C)C(N)=N
InChI:   InChI=1/C14H25N3/c1-13-5-10-4-11(6-13)8-14(7-10,9-13)2-3-17-12(15)16/h10-11H,2-9H2,1H3,(H4,15,16,17)/t10-,11+,13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.61524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.375 g/mol  logS: -5.28614  SlogP: 2.46607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129882  Sterimol/B1: 2.10839  Sterimol/B2: 3.62366  Sterimol/B3: 3.62552
  Sterimol/B4: 6.06707  Sterimol/L: 14.3254 
 
 Surface and Volume Properties
  Accessible surface: 457.466  Positive charged surface: 360.442  Negative charged surface: 97.0239  Volume: 250.625
  Hydrophobic surface: 295.29  Hydrophilic surface: 162.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02211330
NANOSIN-ZINC04747839