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PUBCHEM-ZINC05727928

 MMsINC code: MMs03361113
Type: Neutral
Formula: C16H25N3O
SMILES:   O=C(NC1CC2CCC1(C)C2(C)C)CCn1ccnc1
InChI:   InChI=1/C16H25N3O/c1-15(2)12-4-6-16(15,3)13(10-12)18-14(20)5-8-19-9-7-17-11-19/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,18,20)/t12-,13+,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.396 g/mol  logS: -2.74068  SlogP: 2.8706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115948  Sterimol/B1: 2.79105  Sterimol/B2: 3.97834  Sterimol/B3: 4.02605
  Sterimol/B4: 5.3241  Sterimol/L: 15.7536 
 
 Surface and Volume Properties
  Accessible surface: 517.307  Positive charged surface: 384.717  Negative charged surface: 132.59  Volume: 291
  Hydrophobic surface: 402.585  Hydrophilic surface: 114.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.