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CHEMBRIDGE-ZINC04134186

 MMsINC code: MMs00762768
Type: Neutral
Formula: C13H23N3
SMILES:   n1(cccc1CN1CCN(CC1)C(C)C)C
InChI:   InChI=1/C13H23N3/c1-12(2)16-9-7-15(8-10-16)11-13-5-4-6-14(13)3/h4-6,12H,7-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -0.44763  SlogP: 2.1767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104707  Sterimol/B1: 2.59483  Sterimol/B2: 3.01071  Sterimol/B3: 4.18413
  Sterimol/B4: 5.61374  Sterimol/L: 13.7022 
 
 Surface and Volume Properties
  Accessible surface: 472.031  Positive charged surface: 373.9  Negative charged surface: 98.1307  Volume: 248
  Hydrophobic surface: 401.612  Hydrophilic surface: 70.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00762769
CHEMBRIDGE-ZINC04134186