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CHEMDIV-ZINC04296067

 MMsINC code: MMs00933235
Type: Neutral
Formula: C21H31N7O
SMILES:   O1CCN(CC1)CCCN1CNC(=NC1)Nc1nc(c2cc(C)c(cc2n1)C)C
InChI:   InChI=1/C21H31N7O/c1-15-11-18-17(3)24-21(25-19(18)12-16(15)2)26-20-22-13-28(14-23-20)6-4-5-27-7-9-29-10-8-27/h11-12H,4-10,13-14H2,1-3H3,(H2,22,23,24,25,26)

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Potential Energy
Epot(MMFF94)=37.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.527 g/mol  logS: -3.98434  SlogP: 1.86546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318767  Sterimol/B1: 2.42815  Sterimol/B2: 3.02498  Sterimol/B3: 4.62012
  Sterimol/B4: 8.24401  Sterimol/L: 20.919 
 
 Surface and Volume Properties
  Accessible surface: 714.652  Positive charged surface: 571.904  Negative charged surface: 137.438  Volume: 395.75
  Hydrophobic surface: 583.549  Hydrophilic surface: 131.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00933236
CHEMDIV-ZINC04296067