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ASINEX-ZINC03149697

 MMsINC code: MMs00286921
Type: Ionized
Formula: C21H30NO+
SMILES:   O(CCCCCC)c1ccccc1C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-3-4-5-11-16-23-21-15-10-9-14-20(21)17-22-18(2)19-12-7-6-8-13-19/h6-10,12-15,18,22H,3-5,11,16-17H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.477 g/mol  logS: -5.32112  SlogP: 4.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728144  Sterimol/B1: 3.43531  Sterimol/B2: 4.25162  Sterimol/B3: 5.26832
  Sterimol/B4: 6.90713  Sterimol/L: 16.1619 
 
 Surface and Volume Properties
  Accessible surface: 601.808  Positive charged surface: 429.201  Negative charged surface: 172.607  Volume: 354.125
  Hydrophobic surface: 550.235  Hydrophilic surface: 51.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00286920
ASINEX-ZINC03149697