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PUBCHEM-ZINC01999711

 MMsINC code: MMs02842057
Type: Ionized
Formula: C20H26NO+
SMILES:   O(CC[NH+](C)C)C1C=CC2=C(CCC=C2)Cc2c1cccc2
InChI:   InChI=1/C20H25NO/c1-21(2)13-14-22-20-12-11-16-7-3-4-8-17(16)15-18-9-5-6-10-19(18)20/h3,5-7,9-12,20H,4,8,13-15H2,1-2H3/p+1/b12-11+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.434 g/mol  logS: -3.94812  SlogP: 2.74317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152697  Sterimol/B1: 4.01081  Sterimol/B2: 4.06628  Sterimol/B3: 4.71942
  Sterimol/B4: 6.27312  Sterimol/L: 14.8535 
 
 Surface and Volume Properties
  Accessible surface: 568.793  Positive charged surface: 438.312  Negative charged surface: 126.581  Volume: 327.5
  Hydrophobic surface: 491.836  Hydrophilic surface: 76.957
 
 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:


MMs02842056
PUBCHEM-ZINC01999711