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ENAMINE-ZINC02626771

 MMsINC code: MMs01259338
Type: Ionized
Formula: C24H36NO2+
SMILES:   O(CC(O)C[NH2+]CCCCCC)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C24H35NO2/c1-4-5-6-10-17-25-18-22(26)19-27-23-15-13-21(14-16-23)24(2,3)20-11-8-7-9-12-20/h7-9,11-16,22,25-26H,4-6,10,17-19H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.557 g/mol  logS: -6.19673  SlogP: 3.8959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281665  Sterimol/B1: 3.78004  Sterimol/B2: 3.91683  Sterimol/B3: 4.38601
  Sterimol/B4: 5.50195  Sterimol/L: 24.4821 
 
 Surface and Volume Properties
  Accessible surface: 758.179  Positive charged surface: 561.339  Negative charged surface: 196.84  Volume: 412.625
  Hydrophobic surface: 643.481  Hydrophilic surface: 114.698
 
 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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Parent related molecule:


MMs01259337
ENAMINE-ZINC02626771