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ASINEX-ZINC04885982

 MMsINC code: MMs00394172
Type: Ionized
Formula: C21H33N2O+
SMILES:   O=C(NC1CC2[NH+](C(C1)CC2)C1CC1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H32N2O/c24-20(21-10-13-5-14(11-21)7-15(6-13)12-21)22-16-8-18-3-4-19(9-16)23(18)17-1-2-17/h13-19H,1-12H2,(H,22,24)/p+1/t13-,14+,15-,16-,18+,19-,21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.508 g/mol  logS: -4.69162  SlogP: 2.0597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1068  Sterimol/B1: 2.99399  Sterimol/B2: 3.99853  Sterimol/B3: 4.26595
  Sterimol/B4: 4.94087  Sterimol/L: 16.208 
 
 Surface and Volume Properties
  Accessible surface: 567.651  Positive charged surface: 445.998  Negative charged surface: 121.653  Volume: 347.125
  Hydrophobic surface: 503.477  Hydrophilic surface: 64.174
 
 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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MMs00394171
ASINEX-ZINC04885982