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PUBCHEM-ZINC05642006

 MMsINC code: MMs03332614
Type: Neutral
Formula: C23H30N6O2
SMILES:   O1CCCC1Cn1nnnc1C(N1CC(CCC1)C)C1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C23H30N6O2/c1-15-7-8-17-12-19(23(30)24-20(17)11-15)21(28-9-3-5-16(2)13-28)22-25-26-27-29(22)14-18-6-4-10-31-18/h7-8,11-12,16,18,21H,3-6,9-10,13-14H2,1-2H3,(H,24,30)/t16-,18+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=80.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -3.69184  SlogP: 3.33112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150419  Sterimol/B1: 2.56286  Sterimol/B2: 4.18681  Sterimol/B3: 5.16857
  Sterimol/B4: 9.83132  Sterimol/L: 16.6066 
 
 Surface and Volume Properties
  Accessible surface: 668.488  Positive charged surface: 452.591  Negative charged surface: 184.381  Volume: 409.75
  Hydrophobic surface: 570.052  Hydrophilic surface: 98.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03332615
PUBCHEM-ZINC05642006