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ANALYTICONDISCOVERY-ZINC08298211

 MMsINC code: MMs00040228
Type: Neutral
Formula: C21H29N5O2
SMILES:   OC(C)(C)c1nnn(c1)CC1N2CC(C(C1)CC2)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H29N5O2/c1-21(2,28)19-14-26(24-23-19)12-17-10-16-8-9-25(17)13-18(16)20(27)22-11-15-6-4-3-5-7-15/h3-7,14,16-18,28H,8-13H2,1-2H3,(H,22,27)/t16-,17+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -2.18594  SlogP: 2.3766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125974  Sterimol/B1: 3.71779  Sterimol/B2: 3.96122  Sterimol/B3: 4.09778
  Sterimol/B4: 9.38505  Sterimol/L: 15.8235 
 
 Surface and Volume Properties
  Accessible surface: 657.575  Positive charged surface: 444.533  Negative charged surface: 213.042  Volume: 377.875
  Hydrophobic surface: 500.44  Hydrophilic surface: 157.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00040229
ANALYTICONDISCOVERY-ZINC08298211