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NCID-ZINC06010305

MMsINC code: MMs02517096

Type: Ionized
Formula: C16H23N2O2+
SMILES:   OC(C1CCC[NH+](C1)CCO)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C16H22N2O2/c19-9-8-18-7-3-5-13(11-18)16(20)15-10-12-4-1-2-6-14(12)17-15/h1-2,4,6,10,13,16-17,19-20H,3,5,7-9,11H2/p+1/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.4406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -1.89839  SlogP: 0.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097391  Sterimol/B1: 2.59896  Sterimol/B2: 3.19984  Sterimol/B3: 4.81906
  Sterimol/B4: 5.19173  Sterimol/L: 16.0011 
 
 Surface and Volume Properties
  Accessible surface: 531.443  Positive charged surface: 393.697  Negative charged surface: 132.621  Volume: 282.375
  Hydrophobic surface: 414.115  Hydrophilic surface: 117.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs02517095
NCID-ZINC06010305