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PUBCHEM-ZINC06495247

 MMsINC code: MMs03767856
Type: Ionized
Formula: C9H21N2+
SMILES:   [NH3+]C1C(CC(CC1N)C)(C)C
InChI:   InChI=1/C9H20N2/c1-6-4-7(10)8(11)9(2,3)5-6/h6-8H,4-5,10-11H2,1-3H3/p+1/t6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.281 g/mol  logS: -0.82355  SlogP: 0.3803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309372  Sterimol/B1: 3.33029  Sterimol/B2: 3.51381  Sterimol/B3: 3.8266
  Sterimol/B4: 5.16241  Sterimol/L: 9.6909 
 
 Surface and Volume Properties
  Accessible surface: 361.404  Positive charged surface: 298.123  Negative charged surface: 63.2807  Volume: 185.125
  Hydrophobic surface: 223.387  Hydrophilic surface: 138.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03767855
PUBCHEM-ZINC06495247