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NCID-ZINC01687282

 MMsINC code: MMs02319997
Type: Ionized
Formula: C21H30NO+
SMILES:   OC(C([NH+](CC)CC)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C21H29NO/c1-4-22(5-2)15(3)21(23)20-14-16-10-6-7-11-17(16)18-12-8-9-13-19(18)20/h8-9,12-15,21,23H,4-7,10-11H2,1-3H3/p+1/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.477 g/mol  logS: -5.76515  SlogP: 3.16064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671121  Sterimol/B1: 3.60599  Sterimol/B2: 3.9365  Sterimol/B3: 4.69791
  Sterimol/B4: 6.37074  Sterimol/L: 15.516 
 
 Surface and Volume Properties
  Accessible surface: 584.49  Positive charged surface: 415.692  Negative charged surface: 161.106  Volume: 347.375
  Hydrophobic surface: 490.306  Hydrophilic surface: 94.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02319996
NCID-ZINC01687282