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ENAMINE-ZINC04829760

 MMsINC code: MMs01554727
Type: Neutral
Formula: C18H23N5O4
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)c1cc(n(CCOC)c1C)C)C
InChI:   InChI=1/C18H23N5O4/c1-11-8-13(12(2)23(11)6-7-27-5)14(24)9-22-10-19-16-15(22)17(25)21(4)18(26)20(16)3/h8,10H,6-7,9H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -1.89423  SlogP: 2.00534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876873  Sterimol/B1: 2.20465  Sterimol/B2: 2.98028  Sterimol/B3: 6.38622
  Sterimol/B4: 7.14997  Sterimol/L: 18.3868 
 
 Surface and Volume Properties
  Accessible surface: 647.176  Positive charged surface: 504.02  Negative charged surface: 143.156  Volume: 352.375
  Hydrophobic surface: 522.869  Hydrophilic surface: 124.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.