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PUBCHEM-ZINC02004582

 MMsINC code: MMs02845258
Type: Ionized
Formula: C16H21N2O2+
SMILES:   O(C(=O)N(CC)C)c1cc2c(CCC2[NH2+]CC#C)cc1
InChI:   InChI=1/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.356 g/mol  logS: -2.81388  SlogP: 1.41648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580576  Sterimol/B1: 3.0757  Sterimol/B2: 3.29739  Sterimol/B3: 5.44108
  Sterimol/B4: 7.26682  Sterimol/L: 13.649 
 
 Surface and Volume Properties
  Accessible surface: 555.211  Positive charged surface: 381.597  Negative charged surface: 173.614  Volume: 287.375
  Hydrophobic surface: 465.882  Hydrophilic surface: 89.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02845257
PUBCHEM-ZINC02004582