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PUBCHEM-ZINC02027673

 MMsINC code: MMs02857953
Type: Ionized
Formula: C11H26N+
SMILES:   [NH2+](C(C(C)C)C)CCCCCC
InChI:   InChI=1/C11H25N/c1-5-6-7-8-9-12-11(4)10(2)3/h10-12H,5-9H2,1-4H3/p+1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.73588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.336 g/mol  logS: -2.46569  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548202  Sterimol/B1: 3.2482  Sterimol/B2: 3.31669  Sterimol/B3: 3.36822
  Sterimol/B4: 4.17382  Sterimol/L: 15.8146 
 
 Surface and Volume Properties
  Accessible surface: 465.153  Positive charged surface: 375.508  Negative charged surface: 89.6448  Volume: 222.875
  Hydrophobic surface: 373.689  Hydrophilic surface: 91.464
 
 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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Parent related molecule:


MMs02857952
PUBCHEM-ZINC02027673