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IFLAB-ZINC05256489

 MMsINC code: MMs02086103
Type: Neutral
Formula: C18H22N4O3
SMILES:   O(C(=O)CCNC(=O)N1CCn2c(ccc2)C1c1ccncc1)CC
InChI:   InChI=1/C18H22N4O3/c1-2-25-16(23)7-10-20-18(24)22-13-12-21-11-3-4-15(21)17(22)14-5-8-19-9-6-14/h3-6,8-9,11,17H,2,7,10,12-13H2,1H3,(H,20,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -1.03229  SlogP: 2.3128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515752  Sterimol/B1: 3.8056  Sterimol/B2: 3.81664  Sterimol/B3: 4.73271
  Sterimol/B4: 6.70335  Sterimol/L: 18.639 
 
 Surface and Volume Properties
  Accessible surface: 621.079  Positive charged surface: 468.003  Negative charged surface: 153.075  Volume: 328.5
  Hydrophobic surface: 497.895  Hydrophilic surface: 123.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.