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ASINEX-ZINC04969316

 MMsINC code: MMs00418329
Type: Ionized
Formula: C14H30N3O+
SMILES:   O=C(N1CC(CC(C1)C)C)C(NCC[NH+](C)C)C
InChI:   InChI=1/C14H29N3O/c1-11-8-12(2)10-17(9-11)14(18)13(3)15-6-7-16(4)5/h11-13,15H,6-10H2,1-5H3/p+1/t11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.414 g/mol  logS: -0.78246  SlogP: -0.3865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161722  Sterimol/B1: 2.1661  Sterimol/B2: 3.56865  Sterimol/B3: 6.12941
  Sterimol/B4: 6.4204  Sterimol/L: 14.3968 
 
 Surface and Volume Properties
  Accessible surface: 542.073  Positive charged surface: 458.892  Negative charged surface: 83.1806  Volume: 293.25
  Hydrophobic surface: 392.656  Hydrophilic surface: 149.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00418328
ASINEX-ZINC04969316