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AURORAFEINCHEMIE-ZINC06740915

 MMsINC code: MMs00480718
Type: Neutral
Formula: C18H29N5O3
SMILES:   O=C(NNC(=O)C(NC(=O)N)C(CC)C)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C18H29N5O3/c1-5-12(4)15(20-18(19)26)17(25)22-21-16(24)13-8-10-14(11-9-13)23(6-2)7-3/h8-12,15H,5-7H2,1-4H3,(H,21,24)(H,22,25)(H3,19,20,26)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.462 g/mol  logS: -3.76308  SlogP: 1.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433088  Sterimol/B1: 2.56385  Sterimol/B2: 3.0976  Sterimol/B3: 5.57497
  Sterimol/B4: 5.87328  Sterimol/L: 18.6253 
 
 Surface and Volume Properties
  Accessible surface: 647.813  Positive charged surface: 426.894  Negative charged surface: 220.919  Volume: 359.75
  Hydrophobic surface: 365.846  Hydrophilic surface: 281.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.