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NCID-ZINC05105142

 MMsINC code: MMs02441434
Type: Ionized
Formula: C24H30NO2+
SMILES:   O1CC[NH+](CC1)C(C(C1CCCc2c1cccc2)c1ccccc1)C(=O)C
InChI:   InChI=1/C24H29NO2/c1-18(26)24(25-14-16-27-17-15-25)23(20-9-3-2-4-10-20)22-13-7-11-19-8-5-6-12-21(19)22/h2-6,8-10,12,22-24H,7,11,13-17H2,1H3/p+1/t22-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.509 g/mol  logS: -5.02985  SlogP: 2.76297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270814  Sterimol/B1: 2.74644  Sterimol/B2: 4.49874  Sterimol/B3: 5.91182
  Sterimol/B4: 8.09507  Sterimol/L: 14.3873 
 
 Surface and Volume Properties
  Accessible surface: 609.536  Positive charged surface: 423.131  Negative charged surface: 186.404  Volume: 387.25
  Hydrophobic surface: 565.448  Hydrophilic surface: 44.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02441433
NCID-ZINC05105142