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ASINEX-ZINC04993740

 MMsINC code: MMs00426212
Type: Neutral
Formula: C20H27N3O
SMILES:   O=C1N(c2cc(ccc2N1C)CNC1C2CC3CC1CC(C2)C3)C
InChI:   InChI=1/C20H27N3O/c1-22-17-4-3-12(10-18(17)23(2)20(22)24)11-21-19-15-6-13-5-14(8-15)9-16(19)7-13/h3-4,10,13-16,19,21H,5-9,11H2,1-2H3/t13-,14+,15-,16+,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.83611  SlogP: 3.8733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802099  Sterimol/B1: 3.0619  Sterimol/B2: 3.28694  Sterimol/B3: 4.516
  Sterimol/B4: 6.25758  Sterimol/L: 16.1655 
 
 Surface and Volume Properties
  Accessible surface: 578.336  Positive charged surface: 464.565  Negative charged surface: 113.771  Volume: 329.75
  Hydrophobic surface: 523.292  Hydrophilic surface: 55.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00426213
ASINEX-ZINC04993740