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AURORAFEINCHEMIE-ZINC00638562

MMsINC code: MMs00447658

Type: Neutral
Formula: C18H25N5O3
SMILES:   O(C)c1cc2c(nc(nc2N)N2CCN(CC2)C(=O)CCC)cc1OC
InChI:   InChI=1/C18H25N5O3/c1-4-5-16(24)22-6-8-23(9-7-22)18-20-13-11-15(26-3)14(25-2)10-12(13)17(19)21-18/h10-11H,4-9H2,1-3H3,(H2,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.43 g/mol  logS: -3.73624  SlogP: 1.6779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461882  Sterimol/B1: 2.32647  Sterimol/B2: 4.83832  Sterimol/B3: 5.67466
  Sterimol/B4: 6.45339  Sterimol/L: 19.5794 
 
 Surface and Volume Properties
  Accessible surface: 639.136  Positive charged surface: 525.898  Negative charged surface: 107.746  Volume: 343.25
  Hydrophobic surface: 466.239  Hydrophilic surface: 172.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.