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PEAKDALE-ZINC01739654

 MMsINC code: MMs02614660
Type: Neutral
Formula: C15H21N3O2
SMILES:   O=C1N(CCCn2ccnc2)C(=O)CC2(C1)CCCC2
InChI:   InChI=1/C15H21N3O2/c19-13-10-15(4-1-2-5-15)11-14(20)18(13)8-3-7-17-9-6-16-12-17/h6,9,12H,1-5,7-8,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -2.61206  SlogP: 2.249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113062  Sterimol/B1: 2.54583  Sterimol/B2: 3.80639  Sterimol/B3: 4.04718
  Sterimol/B4: 6.10746  Sterimol/L: 14.3467 
 
 Surface and Volume Properties
  Accessible surface: 509.802  Positive charged surface: 374.774  Negative charged surface: 135.028  Volume: 271.625
  Hydrophobic surface: 408.062  Hydrophilic surface: 101.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.