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PUBCHEM-ZINC05825705

 MMsINC code: MMs03402737
Type: Ionized
Formula: C23H29N2O+
SMILES:   O=C(N1CC[NH+](CC1)C\C=C/c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H28N2O/c1-19(2)21-10-12-22(13-11-21)23(26)25-17-15-24(16-18-25)14-6-9-20-7-4-3-5-8-20/h3-13,19H,14-18H2,1-2H3/p+1/b9-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.498 g/mol  logS: -5.22544  SlogP: 2.8641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115037  Sterimol/B1: 2.84147  Sterimol/B2: 4.67622  Sterimol/B3: 5.02541
  Sterimol/B4: 6.3555  Sterimol/L: 17.5859 
 
 Surface and Volume Properties
  Accessible surface: 645.152  Positive charged surface: 460.158  Negative charged surface: 184.994  Volume: 381.25
  Hydrophobic surface: 549.634  Hydrophilic surface: 95.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03402736
PUBCHEM-ZINC05825705