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ACDBLOCKS-ZINC04234774

 MMsINC code: MMs00002031
Type: Ionized
Formula: C9H19N2O+
SMILES:   O1CCN(CC1)CC1[NH2+]CCC1
InChI:   InChI=1/C9H18N2O/c1-2-9(10-3-1)8-11-4-6-12-7-5-11/h9-10H,1-8H2/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -0.07484  SlogP: -0.9556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204601  Sterimol/B1: 2.94418  Sterimol/B2: 3.48617  Sterimol/B3: 3.87105
  Sterimol/B4: 4.30639  Sterimol/L: 11.2414 
 
 Surface and Volume Properties
  Accessible surface: 380.988  Positive charged surface: 347.16  Negative charged surface: 33.8281  Volume: 185.625
  Hydrophobic surface: 332.492  Hydrophilic surface: 48.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00002030
ACDBLOCKS-ZINC04234774