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ENAMINE-ZINC02648083

 MMsINC code: MMs01273530
Type: Neutral
Formula: C20H23N5O7
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(OCC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)
=O)C
InChI:   InChI=1/C20H23N5O7/c1-6-31-19(29)14-10(2)15(22-11(14)3)12(26)8-32-13(27)7-25-9-21-17-16(25)18(28)24(5)20(30)23(17)4/h9,22H,6-8H2,1-5H3

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Potential Energy
Epot(MMFF94)=35.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.432 g/mol  logS: -2.97469  SlogP: 1.33904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557034  Sterimol/B1: 3.33609  Sterimol/B2: 4.01706  Sterimol/B3: 5.23003
  Sterimol/B4: 5.47563  Sterimol/L: 22.7688 
 
 Surface and Volume Properties
  Accessible surface: 748.011  Positive charged surface: 528.561  Negative charged surface: 219.45  Volume: 395.75
  Hydrophobic surface: 515.576  Hydrophilic surface: 232.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.