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OAKWOOD-ZINC04243953

 MMsINC code: MMs02549182
Type: Neutral
Formula: C9H17N3
SMILES:   n1ccn(CC)c1CNC(C)C
InChI:   InChI=1/C9H17N3/c1-4-12-6-5-10-9(12)7-11-8(2)3/h5-6,8,11H,4,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.256 g/mol  logS: -0.43706  SlogP: 1.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105238  Sterimol/B1: 2.52107  Sterimol/B2: 2.89925  Sterimol/B3: 3.48576
  Sterimol/B4: 6.72084  Sterimol/L: 11.5945 
 
 Surface and Volume Properties
  Accessible surface: 399.187  Positive charged surface: 299.85  Negative charged surface: 99.3368  Volume: 189
  Hydrophobic surface: 285.875  Hydrophilic surface: 113.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02549184
OAKWOOD-ZINC04243953


MMs02549183
OAKWOOD-ZINC04243953