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ASINEX-ZINC04847490

 MMsINC code: MMs00377459
Type: Neutral
Formula: C22H32N6O3
SMILES:   O=C1Nc2cc(C)c(cc2C=C1CN(C(CC)c1nnnn1CCOC)CCCO)C
InChI:   InChI=1/C22H32N6O3/c1-5-20(21-24-25-26-28(21)8-10-31-4)27(7-6-9-29)14-18-13-17-11-15(2)16(3)12-19(17)23-22(18)30/h11-13,20,29H,5-10,14H2,1-4H3,(H,23,30)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -3.18567  SlogP: 2.46944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134254  Sterimol/B1: 2.10813  Sterimol/B2: 7.5272  Sterimol/B3: 7.81637
  Sterimol/B4: 8.26642  Sterimol/L: 14.239 
 
 Surface and Volume Properties
  Accessible surface: 707.629  Positive charged surface: 483.264  Negative charged surface: 190.385  Volume: 418.125
  Hydrophobic surface: 553.101  Hydrophilic surface: 154.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00377460
ASINEX-ZINC04847490