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IFLAB-ZINC04033691

 MMsINC code: MMs02008773
Type: Neutral
Formula: C18H22N4O4
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC(N2CCN(CC2)C(OCC)=O)=C1
InChI:   InChI=1/C18H22N4O4/c1-3-26-18(25)21-10-8-20(9-11-21)15-12-16(23)22(17(24)19-15)14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,19,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -3.47694  SlogP: 1.66672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261692  Sterimol/B1: 2.05523  Sterimol/B2: 2.92515  Sterimol/B3: 3.16172
  Sterimol/B4: 5.74659  Sterimol/L: 20.9939 
 
 Surface and Volume Properties
  Accessible surface: 630.387  Positive charged surface: 433.449  Negative charged surface: 196.938  Volume: 337.875
  Hydrophobic surface: 467.892  Hydrophilic surface: 162.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.