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PUBCHEM-ZINC02083389

 MMsINC code: MMs02870950
Type: Ionized
Formula: C30H35N2O+
SMILES:   OC(Cn1c2c(cc(cc2C)C)c(c1-c1ccccc1)-c1ccccc1)C[NH+]1CCCCC1
InChI:   InChI=1/C30H34N2O/c1-22-18-23(2)29-27(19-22)28(24-12-6-3-7-13-24)30(25-14-8-4-9-15-25)32(29)21-26(33)20-31-16-10-5-11-17-31/h3-4,6-9,12-15,18-19,26,33H,5,10-11,16-17,20-21H2,1-2H3/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.623 g/mol  logS: -7.44985  SlogP: 5.28824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165015  Sterimol/B1: 2.36278  Sterimol/B2: 4.70314  Sterimol/B3: 5.23829
  Sterimol/B4: 12.3532  Sterimol/L: 16.873 
 
 Surface and Volume Properties
  Accessible surface: 752.676  Positive charged surface: 524.636  Negative charged surface: 224.516  Volume: 471.75
  Hydrophobic surface: 722.332  Hydrophilic surface: 30.344
 
 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:


MMs02870949
PUBCHEM-ZINC02083389