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ENAMINE-ZINC03313519

MMsINC code: MMs01365415

Type: Neutral
Formula: C16H22N4O2
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1NCCC(C)C
InChI:   InChI=1/C16H22N4O2/c1-11(2)8-9-18-13-14(17)20(16(22)19-15(13)21)10-12-6-4-3-5-7-12/h3-7,11,18H,8-10,17H2,1-2H3,(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.378 g/mol  logS: -3.51299  SlogP: 1.7683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652145  Sterimol/B1: 3.09881  Sterimol/B2: 3.30777  Sterimol/B3: 4.24307
  Sterimol/B4: 6.2676  Sterimol/L: 16.4066 
 
 Surface and Volume Properties
  Accessible surface: 551.148  Positive charged surface: 370.553  Negative charged surface: 180.595  Volume: 297.25
  Hydrophobic surface: 356.79  Hydrophilic surface: 194.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.