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COMGENEX-ZINC04762830

 MMsINC code: MMs01158737
Type: Ionized
Formula: C27H35N2O2+
SMILES:   O(C(=O)c1cc(ccc1)C[NH+](Cc1n(ccc1)Cc1cc(ccc1)C)CCC(C)C)C
InChI:   InChI=1/C27H34N2O2/c1-21(2)13-15-28(18-24-10-6-11-25(17-24)27(30)31-4)20-26-12-7-14-29(26)19-23-9-5-8-22(3)16-23/h5-12,14,16-17,21H,13,15,18-20H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.589 g/mol  logS: -5.67296  SlogP: 5.06182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287635  Sterimol/B1: 2.0963  Sterimol/B2: 6.89653  Sterimol/B3: 8.37643
  Sterimol/B4: 8.75973  Sterimol/L: 15.8059 
 
 Surface and Volume Properties
  Accessible surface: 771.522  Positive charged surface: 538.057  Negative charged surface: 233.465  Volume: 458.625
  Hydrophobic surface: 669.296  Hydrophilic surface: 102.226
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01158736
COMGENEX-ZINC04762830