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ASINEX-ZINC02065951

 MMsINC code: MMs00262663
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C27H30N2O/c1-19-18-24(28-22-10-6-5-7-11-22)23-12-8-9-13-25(23)29(19)26(30)20-14-16-21(17-15-20)27(2,3)4/h5-17,19,24,28H,18H2,1-4H3/t19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -7.51064  SlogP: 6.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604735  Sterimol/B1: 2.11089  Sterimol/B2: 3.21684  Sterimol/B3: 5.63075
  Sterimol/B4: 7.02026  Sterimol/L: 19.6142 
 
 Surface and Volume Properties
  Accessible surface: 683.19  Positive charged surface: 409.268  Negative charged surface: 273.922  Volume: 414
  Hydrophobic surface: 580.155  Hydrophilic surface: 103.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.