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PUBCHEM-ZINC04859013

 MMsINC code: MMs03179471
Type: Neutral
Formula: C19H25N5O
SMILES:   O=C(NCCc1ccncc1)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C19H25N5O/c1-14-12-15(2)23-19(22-14)24-11-3-4-17(13-24)18(25)21-10-7-16-5-8-20-9-6-16/h5-6,8-9,12,17H,3-4,7,10-11,13H2,1-2H3,(H,21,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -2.49633  SlogP: 2.06371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425202  Sterimol/B1: 2.12254  Sterimol/B2: 2.56409  Sterimol/B3: 4.00686
  Sterimol/B4: 9.32423  Sterimol/L: 18.7225 
 
 Surface and Volume Properties
  Accessible surface: 649.396  Positive charged surface: 492.749  Negative charged surface: 156.647  Volume: 345.25
  Hydrophobic surface: 572.134  Hydrophilic surface: 77.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.