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PUBCHEM-ZINC01996544

 MMsINC code: MMs02839521
Type: Ionized
Formula: C23H28NO2+
SMILES:   O(C(=O)C1c2c(-c3c1cccc3)cccc2)C(CC1[NH+](CCCC1)C)C
InChI:   InChI=1/C23H27NO2/c1-16(15-17-9-7-8-14-24(17)2)26-23(25)22-20-12-5-3-10-18(20)19-11-4-6-13-21(19)22/h3-6,10-13,16-17,22H,7-9,14-15H2,1-2H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.482 g/mol  logS: -5.40805  SlogP: 3.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19325  Sterimol/B1: 2.2542  Sterimol/B2: 3.19433  Sterimol/B3: 6.69536
  Sterimol/B4: 8.54525  Sterimol/L: 13.8428 
 
 Surface and Volume Properties
  Accessible surface: 599.839  Positive charged surface: 391.712  Negative charged surface: 197.565  Volume: 368.25
  Hydrophobic surface: 540.103  Hydrophilic surface: 59.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02839520
PUBCHEM-ZINC01996544