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ASINEX-ZINC04882397

 MMsINC code: MMs00393080
Type: Neutral
Formula: C28H31N3O
SMILES:   O=C(Nc1ccccc1-c1ccccc1)NC1CC2N(C(C1)CCC2)Cc1ccccc1
InChI:   InChI=1/C28H31N3O/c32-28(30-27-17-8-7-16-26(27)22-12-5-2-6-13-22)29-23-18-24-14-9-15-25(19-23)31(24)20-21-10-3-1-4-11-21/h1-8,10-13,16-17,23-25H,9,14-15,18-20H2,(H2,29,30,32)/t23-,24-,25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.576 g/mol  logS: -6.82689  SlogP: 6.3272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693153  Sterimol/B1: 3.42552  Sterimol/B2: 3.54661  Sterimol/B3: 4.86372
  Sterimol/B4: 8.43331  Sterimol/L: 18.4733 
 
 Surface and Volume Properties
  Accessible surface: 729.501  Positive charged surface: 460.438  Negative charged surface: 265.811  Volume: 435.25
  Hydrophobic surface: 685.347  Hydrophilic surface: 44.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs00393081
ASINEX-ZINC04882397