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KEYORGANICS-ZINC04038377

 MMsINC code: MMs02117873
Type: Ionized
Formula: C25H37N3O2+2
SMILES:   O(CCC[NH+]1CCCCC1)c1ccc(cc1)C[NH+]1CCN(CC1)c1ccc(O)cc1
InChI:   InChI=1/C25H35N3O2/c29-24-9-7-23(8-10-24)28-18-16-27(17-19-28)21-22-5-11-25(12-6-22)30-20-4-15-26-13-2-1-3-14-26/h5-12,29H,1-4,13-21H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.59 g/mol  logS: -3.62038  SlogP: 1.4014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216821  Sterimol/B1: 2.23727  Sterimol/B2: 3.13078  Sterimol/B3: 4.06145
  Sterimol/B4: 7.39874  Sterimol/L: 25.4474 
 
 Surface and Volume Properties
  Accessible surface: 776.054  Positive charged surface: 603.675  Negative charged surface: 172.379  Volume: 440.25
  Hydrophobic surface: 668.646  Hydrophilic surface: 107.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02117872
KEYORGANICS-ZINC04038377