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CHEMBRIDGE-ZINC04980698

 MMsINC code: MMs00818062
Type: Ionized
Formula: C21H29N2O+
SMILES:   O(CC)c1ccc(cc1)C[NH+]1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H28N2O/c1-4-24-20-9-7-19(8-10-20)16-22-11-13-23(14-12-22)21-15-17(2)5-6-18(21)3/h5-10,15H,4,11-14,16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -4.11451  SlogP: 2.87364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580161  Sterimol/B1: 3.13987  Sterimol/B2: 3.60934  Sterimol/B3: 4.22401
  Sterimol/B4: 6.08375  Sterimol/L: 19.4045 
 
 Surface and Volume Properties
  Accessible surface: 638.424  Positive charged surface: 466.259  Negative charged surface: 172.165  Volume: 358.875
  Hydrophobic surface: 581.14  Hydrophilic surface: 57.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00818061
CHEMBRIDGE-ZINC04980698