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COMGENEX-ZINC04932447

 MMsINC code: MMs01171415
Type: Ionized
Formula: C25H41N2O2+
SMILES:   O(CCC[NH+](Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CC(O)CCC)C
InChI:   InChI=1/C25H40N2O2/c1-6-9-24(28)20-26(15-8-17-29-5)19-23-10-7-16-27(23)18-21-11-13-22(14-12-21)25(2,3)4/h7,10-14,16,24,28H,6,8-9,15,17-20H2,1-5H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.615 g/mol  logS: -4.69564  SlogP: 3.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237876  Sterimol/B1: 2.65864  Sterimol/B2: 4.56017  Sterimol/B3: 6.17849
  Sterimol/B4: 9.71362  Sterimol/L: 15.9283 
 
 Surface and Volume Properties
  Accessible surface: 700.37  Positive charged surface: 546.36  Negative charged surface: 154.009  Volume: 453.25
  Hydrophobic surface: 580.282  Hydrophilic surface: 120.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01171414
COMGENEX-ZINC04932447