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ENAMINE-ZINC04698815

 MMsINC code: MMs01551136
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C(N(CC)CC)C1[NH2+]CCC1
InChI:   InChI=1/C9H18N2O/c1-3-11(4-2)9(12)8-6-5-7-10-8/h8,10H,3-7H2,1-2H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -0.60647  SlogP: -0.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133922  Sterimol/B1: 2.28633  Sterimol/B2: 3.08358  Sterimol/B3: 3.37772
  Sterimol/B4: 6.43651  Sterimol/L: 11.0201 
 
 Surface and Volume Properties
  Accessible surface: 393.355  Positive charged surface: 318.6  Negative charged surface: 74.7552  Volume: 192.5
  Hydrophobic surface: 283.954  Hydrophilic surface: 109.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01551135
ENAMINE-ZINC04698815