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FDA-ZINC02036972

 MMsINC code: MMs01725792
Type: Neutral
Formula: C9H20N+
SMILES:   [NH2+](C(CCC=C(C)C)C)C
InChI:   InChI=1/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.266 g/mol  logS: -1.52792  SlogP: 1.3145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896446  Sterimol/B1: 2.54388  Sterimol/B2: 2.55348  Sterimol/B3: 4.10671
  Sterimol/B4: 5.43283  Sterimol/L: 12.2735 
 
 Surface and Volume Properties
  Accessible surface: 399.751  Positive charged surface: 319.501  Negative charged surface: 80.2493  Volume: 183.875
  Hydrophobic surface: 322.643  Hydrophilic surface: 77.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01725793
FDA-ZINC02036972