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ENAMINE-ZINC06078961

 MMsINC code: MMs01652956
Type: Neutral
Formula: C20H24N4O3
SMILES:   O=C1N(CC(=O)N2CCCCC2C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H24N4O3/c1-13-6-4-5-9-23(13)18(25)12-24-19(26)17(22-20(24)27)10-14-11-21-16-8-3-2-7-15(14)16/h2-3,7-8,11,13,17,21H,4-6,9-10,12H2,1H3,(H,22,27)/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -3.3017  SlogP: 2.03177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672148  Sterimol/B1: 2.12424  Sterimol/B2: 3.36985  Sterimol/B3: 5.78557
  Sterimol/B4: 6.29092  Sterimol/L: 17.8299 
 
 Surface and Volume Properties
  Accessible surface: 615.368  Positive charged surface: 409.628  Negative charged surface: 202.096  Volume: 351.375
  Hydrophobic surface: 448.288  Hydrophilic surface: 167.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.