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IBS-ZINC02294877

 MMsINC code: MMs01825993
Type: Ionized
Formula: C23H26NO+
SMILES:   Oc1ccccc1C(CC[NH2+]C(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H25NO/c1-18(19-10-4-2-5-11-19)24-17-16-21(20-12-6-3-7-13-20)22-14-8-9-15-23(22)25/h2-15,18,21,24-25H,16-17H2,1H3/p+1/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.467 g/mol  logS: -4.73985  SlogP: 4.3343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116858  Sterimol/B1: 3.88447  Sterimol/B2: 4.15028  Sterimol/B3: 4.18551
  Sterimol/B4: 7.56667  Sterimol/L: 16.3422 
 
 Surface and Volume Properties
  Accessible surface: 650.593  Positive charged surface: 403.039  Negative charged surface: 247.554  Volume: 362.75
  Hydrophobic surface: 580.227  Hydrophilic surface: 70.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01825992
IBS-ZINC02294877