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NCID-ZINC01718688

 MMsINC code: MMs02343995
Type: Ionized
Formula: C21H32N2O2+2
SMILES:   Oc1c(cc(cc1C)C)C[NH2+]CCC[NH2+]Cc1cc(cc(C)c1O)C
InChI:   InChI=1/C21H30N2O2/c1-14-8-16(3)20(24)18(10-14)12-22-6-5-7-23-13-19-11-15(2)9-17(4)21(19)25/h8-11,22-25H,5-7,12-13H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -3.35809  SlogP: 2.08138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523627  Sterimol/B1: 2.90441  Sterimol/B2: 3.50669  Sterimol/B3: 5.04357
  Sterimol/B4: 5.82554  Sterimol/L: 21.217 
 
 Surface and Volume Properties
  Accessible surface: 703.273  Positive charged surface: 514.507  Negative charged surface: 188.766  Volume: 371.125
  Hydrophobic surface: 603.975  Hydrophilic surface: 99.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02343994
NCID-ZINC01718688