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ENAMINE-ZINC02649060

 MMsINC code: MMs01274116
Type: Neutral
Formula: C18H27N5O2
SMILES:   O=C(NC(=O)NC1CCCCC1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H27N5O2/c24-17(21-18(25)20-15-6-2-1-3-7-15)14-22-10-12-23(13-11-22)16-8-4-5-9-19-16/h4-5,8-9,15H,1-3,6-7,10-14H2,(H2,20,21,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -2.28438  SlogP: 1.3621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381114  Sterimol/B1: 2.27742  Sterimol/B2: 3.0025  Sterimol/B3: 4.55156
  Sterimol/B4: 6.29028  Sterimol/L: 20.8018 
 
 Surface and Volume Properties
  Accessible surface: 635.005  Positive charged surface: 504.173  Negative charged surface: 130.832  Volume: 340.25
  Hydrophobic surface: 522.925  Hydrophilic surface: 112.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01274117
ENAMINE-ZINC02649060