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ENAMINE-ZINC06886821

 MMsINC code: MMs01711403
Type: Neutral
Formula: C21H24N4O5
SMILES:   o1nc(CC)c(C(OC(C(=O)NC=2C(=O)N(N(C)C=2C)c2ccccc2)C)=O)c1C
InChI:   InChI=1/C21H24N4O5/c1-6-16-17(13(3)30-23-16)21(28)29-14(4)19(26)22-18-12(2)24(5)25(20(18)27)15-10-8-7-9-11-15/h7-11,14H,6H2,1-5H3,(H,22,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=148.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -4.19772  SlogP: 2.33199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15478  Sterimol/B1: 2.33658  Sterimol/B2: 3.70596  Sterimol/B3: 6.80979
  Sterimol/B4: 7.86187  Sterimol/L: 17.3771 
 
 Surface and Volume Properties
  Accessible surface: 701.671  Positive charged surface: 414.803  Negative charged surface: 286.869  Volume: 389.875
  Hydrophobic surface: 552.353  Hydrophilic surface: 149.318
 
 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: no related molecules available.