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CHEMBRIDGE-ZINC02931408

 MMsINC code: MMs00742021
Type: Ionized
Formula: C18H32NO+
SMILES:   O(CC[NH2+]C(C)(C)C)c1c(cccc1C(C)C)C(C)C
InChI:   InChI=1/C18H31NO/c1-13(2)15-9-8-10-16(14(3)4)17(15)20-12-11-19-18(5,6)7/h8-10,13-14,19H,11-12H2,1-7H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.46 g/mol  logS: -4.54126  SlogP: 3.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156591  Sterimol/B1: 2.24715  Sterimol/B2: 2.50304  Sterimol/B3: 4.93533
  Sterimol/B4: 9.14086  Sterimol/L: 14.0841 
 
 Surface and Volume Properties
  Accessible surface: 581.469  Positive charged surface: 423.693  Negative charged surface: 157.775  Volume: 328.125
  Hydrophobic surface: 451.491  Hydrophilic surface: 129.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00742020
CHEMBRIDGE-ZINC02931408