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ENAMINE-ZINC03181549

 MMsINC code: MMs01297816
Type: Neutral
Formula: C24H28N2O
SMILES:   OC(CN1CCc2c(C1)cccc2)Cn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C24H28N2O/c27-20(16-25-14-13-18-7-1-2-8-19(18)15-25)17-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)26/h1-3,5,7-9,11,20,27H,4,6,10,12-17H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -4.30472  SlogP: 4.47201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791895  Sterimol/B1: 2.58218  Sterimol/B2: 5.15806  Sterimol/B3: 5.38184
  Sterimol/B4: 6.44243  Sterimol/L: 17.2615 
 
 Surface and Volume Properties
  Accessible surface: 639.933  Positive charged surface: 443.362  Negative charged surface: 190.997  Volume: 376.125
  Hydrophobic surface: 605.787  Hydrophilic surface: 34.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01297817
ENAMINE-ZINC03181549