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ASINEX-ZINC04980308

 MMsINC code: MMs00420952
Type: Neutral
Formula: C23H31N5O2
SMILES:   O(C)c1cc(ccc1OC)-c1nn2c(N=C(C)C(CC)=C2N2CCN(CC2)CC)c1
InChI:   InChI=1/C23H31N5O2/c1-6-18-16(3)24-22-15-19(17-8-9-20(29-4)21(14-17)30-5)25-28(22)23(18)27-12-10-26(7-2)11-13-27/h8-9,14-15H,6-7,10-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -4.5653  SlogP: 3.8894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551393  Sterimol/B1: 2.12895  Sterimol/B2: 4.97612  Sterimol/B3: 5.06493
  Sterimol/B4: 9.42021  Sterimol/L: 17.9215 
 
 Surface and Volume Properties
  Accessible surface: 683.667  Positive charged surface: 515.018  Negative charged surface: 168.648  Volume: 415.125
  Hydrophobic surface: 582.335  Hydrophilic surface: 101.332
 
 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


MMs00420953
ASINEX-ZINC04980308