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KEYORGANICS-ZINC04038377

 MMsINC code: MMs02117872
Type: Neutral
Formula: C25H35N3O2
SMILES:   O(CCCN1CCCCC1)c1ccc(cc1)CN1CCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -3.66916  SlogP: 4.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272808  Sterimol/B1: 2.42932  Sterimol/B2: 2.82622  Sterimol/B3: 4.49901
  Sterimol/B4: 8.59108  Sterimol/L: 23.5472 
 
 Surface and Volume Properties
  Accessible surface: 758.011  Positive charged surface: 580.657  Negative charged surface: 177.353  Volume: 424.625
  Hydrophobic surface: 679.451  Hydrophilic surface: 78.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02117873
KEYORGANICS-ZINC04038377