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ASINEX-ZINC04386269

 MMsINC code: MMs00330933
Type: Neutral
Formula: C18H23N5O4
SMILES:   O(C)c1ccc(cc1)CCn1c2c(nc1NCC(O)C)N(C)C(=O)NC2=O
InChI:   InChI=1/C18H23N5O4/c1-11(24)10-19-17-20-15-14(16(25)21-18(26)22(15)2)23(17)9-8-12-4-6-13(27-3)7-5-12/h4-7,11,24H,8-10H2,1-3H3,(H,19,20)(H,21,25,26)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -3.19694  SlogP: 1.49307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278744  Sterimol/B1: 2.53765  Sterimol/B2: 2.58859  Sterimol/B3: 3.40762
  Sterimol/B4: 11.6073  Sterimol/L: 17.0764 
 
 Surface and Volume Properties
  Accessible surface: 649.64  Positive charged surface: 473.751  Negative charged surface: 175.889  Volume: 349
  Hydrophobic surface: 431.126  Hydrophilic surface: 218.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.