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PUBCHEM-ZINC04884457

 MMsINC code: MMs03181807
Type: Neutral
Formula: C14H21N3O
SMILES:   O=C(NCCCn1ccnc1)C1C2CC(C1)CC2
InChI:   InChI=1/C14H21N3O/c18-14(13-9-11-2-3-12(13)8-11)16-4-1-6-17-7-5-15-10-17/h5,7,10-13H,1-4,6,8-9H2,(H,16,18)/t11-,12+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -2.52515  SlogP: 2.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600448  Sterimol/B1: 2.31597  Sterimol/B2: 3.30159  Sterimol/B3: 3.67103
  Sterimol/B4: 4.90967  Sterimol/L: 16.2014 
 
 Surface and Volume Properties
  Accessible surface: 506.912  Positive charged surface: 399.011  Negative charged surface: 107.901  Volume: 256.625
  Hydrophobic surface: 433.358  Hydrophilic surface: 73.554
 
 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.