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CHEMDIV-ZINC06916225

 MMsINC code: MMs01061379
Type: Neutral
Formula: C21H26N4O3
SMILES:   O(C(C)C)c1ccc(cc1)CNC(=O)CN1c2n(nc(c2C(=CC1=O)C)C)C
InChI:   InChI=1/C21H26N4O3/c1-13(2)28-17-8-6-16(7-9-17)11-22-18(26)12-25-19(27)10-14(3)20-15(4)23-24(5)21(20)25/h6-10,13H,11-12H2,1-5H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=114.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -4.03957  SlogP: 3.20762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280328  Sterimol/B1: 3.06344  Sterimol/B2: 3.34127  Sterimol/B3: 3.96261
  Sterimol/B4: 6.14176  Sterimol/L: 20.4454 
 
 Surface and Volume Properties
  Accessible surface: 674.962  Positive charged surface: 435.845  Negative charged surface: 239.116  Volume: 373.125
  Hydrophobic surface: 525.484  Hydrophilic surface: 149.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.