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NCID-ZINC04771677

 MMsINC code: MMs02402795
Type: Neutral
Formula: C18H24N4O3
SMILES:   O=C1NC(=NC(C)=C1CCCNC(=O)c1ccc(cc1)COCC)N
InChI:   InChI=1/C18H24N4O3/c1-3-25-11-13-6-8-14(9-7-13)16(23)20-10-4-5-15-12(2)21-18(19)22-17(15)24/h6-9H,3-5,10-11H2,1-2H3,(H,20,23)(H3,19,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -3.39713  SlogP: 1.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051423  Sterimol/B1: 2.56266  Sterimol/B2: 3.10772  Sterimol/B3: 5.29937
  Sterimol/B4: 6.86081  Sterimol/L: 20.6831 
 
 Surface and Volume Properties
  Accessible surface: 660.716  Positive charged surface: 455.007  Negative charged surface: 205.709  Volume: 336.375
  Hydrophobic surface: 424.809  Hydrophilic surface: 235.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.