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ASINEX-ZINC04092858

 MMsINC code: MMs00302702
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H32N6O/c1-18-13-15-29(16-14-18)23(20-7-9-21(10-8-20)28(2)3)24-25-26-27-30(24)17-19-5-11-22(31-4)12-6-19/h5-12,18,23H,13-17H2,1-4H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=130.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -3.7157  SlogP: 3.9792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944729  Sterimol/B1: 3.27597  Sterimol/B2: 4.75585  Sterimol/B3: 6.52429
  Sterimol/B4: 7.05885  Sterimol/L: 17.7221 
 
 Surface and Volume Properties
  Accessible surface: 693.21  Positive charged surface: 518.228  Negative charged surface: 143.36  Volume: 424.875
  Hydrophobic surface: 629.743  Hydrophilic surface: 63.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs00302703
ASINEX-ZINC04092858