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PUBCHEM-ZINC01851740

 MMsINC code: MMs02825989
Type: Ionized
Formula: C16H25N2O+
SMILES:   OC(C[NH+](C)C)c1c2c(n(c1)CCCC)cccc2
InChI:   InChI=1/C16H24N2O/c1-4-5-10-18-11-14(16(19)12-17(2)3)13-8-6-7-9-15(13)18/h6-9,11,16,19H,4-5,10,12H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.389 g/mol  logS: -2.25751  SlogP: 1.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659075  Sterimol/B1: 2.28634  Sterimol/B2: 2.55144  Sterimol/B3: 4.13942
  Sterimol/B4: 8.12828  Sterimol/L: 15.8407 
 
 Surface and Volume Properties
  Accessible surface: 552.605  Positive charged surface: 430.629  Negative charged surface: 117.402  Volume: 289.625
  Hydrophobic surface: 439.19  Hydrophilic surface: 113.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02825988
PUBCHEM-ZINC01851740