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ENAMINE-ZINC07063599

 MMsINC code: MMs01722225
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)CN1CC(CCC1)C
InChI:   InChI=1/C21H30N4O/c1-16-9-8-12-24(14-16)15-20(26)22-19-13-18(21(2,3)4)23-25(19)17-10-6-5-7-11-17/h5-7,10-11,13,16H,8-9,12,14-15H2,1-4H3,(H,22,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=119.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -3.82465  SlogP: 3.8402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552546  Sterimol/B1: 3.04375  Sterimol/B2: 4.18925  Sterimol/B3: 6.58915
  Sterimol/B4: 6.98611  Sterimol/L: 16.4218 
 
 Surface and Volume Properties
  Accessible surface: 665.457  Positive charged surface: 458.646  Negative charged surface: 206.812  Volume: 372.25
  Hydrophobic surface: 564.872  Hydrophilic surface: 100.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01722226
ENAMINE-ZINC07063599