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PUBCHEM-ZINC02182535

 MMsINC code: MMs02882506
Type: Ionized
Formula: C30H35N2O+
SMILES:   OC(Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1)C[NH+]1CCCCCC1
InChI:   InChI=1/C30H34N2O/c1-23-16-17-28-27(20-23)29(24-12-6-4-7-13-24)30(25-14-8-5-9-15-25)32(28)22-26(33)21-31-18-10-2-3-11-19-31/h4-9,12-17,20,26,33H,2-3,10-11,18-19,21-22H2,1H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.623 g/mol  logS: -7.49115  SlogP: 5.36992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150819  Sterimol/B1: 2.39073  Sterimol/B2: 4.57933  Sterimol/B3: 4.90361
  Sterimol/B4: 12.1899  Sterimol/L: 17.0601 
 
 Surface and Volume Properties
  Accessible surface: 751.659  Positive charged surface: 531.927  Negative charged surface: 214.927  Volume: 470.375
  Hydrophobic surface: 717.026  Hydrophilic surface: 34.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02882505
PUBCHEM-ZINC02182535