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NCID-ZINC05373981

 MMsINC code: MMs02456865
Type: Neutral
Formula: C19H23N3O6
SMILES:   O=C1N(C)C(=O)N=C2N(c3cc(C)c(cc3C=C12)C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C19H23N3O6/c1-9-4-11-6-12-17(20-19(28)21(3)18(12)27)22(13(11)5-10(9)2)7-14(24)16(26)15(25)8-23/h4-6,14-16,23-26H,7-8H2,1-3H3/t14-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=96.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -3.00993  SlogP: -0.42766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608689  Sterimol/B1: 2.74909  Sterimol/B2: 3.08921  Sterimol/B3: 3.72485
  Sterimol/B4: 10.9512  Sterimol/L: 15.2685 
 
 Surface and Volume Properties
  Accessible surface: 612.539  Positive charged surface: 411.402  Negative charged surface: 201.137  Volume: 351.125
  Hydrophobic surface: 394.484  Hydrophilic surface: 218.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.