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ASINEX-ZINC04966209

 MMsINC code: MMs00415056
Type: Neutral
Formula: C23H31N5O2
SMILES:   O(C)c1cc(ccc1OC)-c1nn2c(N=C(C)C(C)=C2N2CCN(CC2)CCC)c1
InChI:   InChI=1/C23H31N5O2/c1-6-9-26-10-12-27(13-11-26)23-16(2)17(3)24-22-15-19(25-28(22)23)18-7-8-20(29-4)21(14-18)30-5/h7-8,14-15H,6,9-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -4.25185  SlogP: 3.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489976  Sterimol/B1: 2.16361  Sterimol/B2: 3.36991  Sterimol/B3: 3.66737
  Sterimol/B4: 13.6635  Sterimol/L: 16.3618 
 
 Surface and Volume Properties
  Accessible surface: 702.237  Positive charged surface: 531.066  Negative charged surface: 171.171  Volume: 413.625
  Hydrophobic surface: 615.203  Hydrophilic surface: 87.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00415057
ASINEX-ZINC04966209