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PUBCHEM-ZINC03613330

 MMsINC code: MMs03022344
Type: Ionized
Formula: C18H34N2+2
SMILES:   [NH2+](C(Cc1ccc(cc1)CC([NH2+]C(C)C)C)C)C(C)C
InChI:   InChI=1/C18H32N2/c1-13(2)19-15(5)11-17-7-9-18(10-8-17)12-16(6)20-14(3)4/h7-10,13-16,19-20H,11-12H2,1-6H3/p+2/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.484 g/mol  logS: -2.9033  SlogP: 1.49214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836183  Sterimol/B1: 3.03898  Sterimol/B2: 3.05313  Sterimol/B3: 4.26219
  Sterimol/B4: 6.47436  Sterimol/L: 15.2062 
 
 Surface and Volume Properties
  Accessible surface: 593.398  Positive charged surface: 446.738  Negative charged surface: 146.659  Volume: 336.875
  Hydrophobic surface: 464.387  Hydrophilic surface: 129.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03022343
PUBCHEM-ZINC03613330