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AURORAFEINCHEMIE-ZINC04082168

 MMsINC code: MMs00467192
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1N(\N=C\C(=O)NCCC(C)C)CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2
InChI:   InChI=1/C21H25N5O3/c1-13(2)7-8-22-19(27)10-23-26-12-20(28)25-11-17-15(9-18(25)21(26)29)14-5-3-4-6-16(14)24-17/h3-6,10,13,18,24H,7-9,11-12H2,1-2H3,(H,22,27)/b23-10+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -4.23836  SlogP: 1.67787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222782  Sterimol/B1: 2.68943  Sterimol/B2: 3.25723  Sterimol/B3: 4.47618
  Sterimol/B4: 6.48808  Sterimol/L: 22.9534 
 
 Surface and Volume Properties
  Accessible surface: 689.179  Positive charged surface: 455.218  Negative charged surface: 228.878  Volume: 374.25
  Hydrophobic surface: 448.916  Hydrophilic surface: 240.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.