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ASINEX-ZINC01867870

 MMsINC code: MMs00259280
Type: Neutral
Formula: C24H30NO3+
SMILES:   O(C(=O)C[N+]12CC(C(CC1)CC2)C(O)(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C24H30NO3/c1-2-28-23(26)18-25-15-13-19(14-16-25)22(17-25)24(27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22,27H,2,13-18H2,1H3/q+1/t19-,22-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.508 g/mol  logS: -4.28057  SlogP: 3.6537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132328  Sterimol/B1: 3.35414  Sterimol/B2: 4.91395  Sterimol/B3: 5.66074
  Sterimol/B4: 5.83989  Sterimol/L: 17.0886 
 
 Surface and Volume Properties
  Accessible surface: 638.65  Positive charged surface: 438.846  Negative charged surface: 199.804  Volume: 381.75
  Hydrophobic surface: 563.776  Hydrophilic surface: 74.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.