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ENAMINE-ZINC04829736

 MMsINC code: MMs01554702
Type: Neutral
Formula: C18H21N5O5
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)C
InChI:   InChI=1/C18H21N5O5/c1-6-28-17(26)12-9(2)13(20-10(12)3)11(24)7-23-8-19-15-14(23)16(25)22(5)18(27)21(15)4/h8,20H,6-7H2,1-5H3

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Potential Energy
Epot(MMFF94)=25.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.396 g/mol  logS: -2.56652  SlogP: 1.79584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866909  Sterimol/B1: 2.70116  Sterimol/B2: 4.08327  Sterimol/B3: 4.64256
  Sterimol/B4: 7.35605  Sterimol/L: 18.6152 
 
 Surface and Volume Properties
  Accessible surface: 659.38  Positive charged surface: 470.688  Negative charged surface: 188.692  Volume: 350.75
  Hydrophobic surface: 471.236  Hydrophilic surface: 188.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.