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CHEMDIV-ZINC06586665

 MMsINC code: MMs00998961
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)NC(CCCN(CC)CC)C)C(=CC=C2)C
InChI:   InChI=1/C22H31N5O2/c1-6-26(7-2)12-9-11-16(4)23-21(28)18-14-17-20(25(18)5)24-19-15(3)10-8-13-27(19)22(17)29/h8,10,13-14,16H,6-7,9,11-12H2,1-5H3,(H,23,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=55.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -3.26024  SlogP: 3.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903264  Sterimol/B1: 2.37116  Sterimol/B2: 2.49519  Sterimol/B3: 6.61042
  Sterimol/B4: 9.01544  Sterimol/L: 17.9531 
 
 Surface and Volume Properties
  Accessible surface: 725.539  Positive charged surface: 495.935  Negative charged surface: 229.604  Volume: 403.875
  Hydrophobic surface: 575.814  Hydrophilic surface: 149.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00998962
CHEMDIV-ZINC06586665