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PUBCHEM-ZINC05975164

 MMsINC code: MMs03470838
Type: Neutral
Formula: C19H28N4O2
SMILES:   O1C(CCC1n1c2nccc(NC3CCCCCCC3)c2nc1)CO
InChI:   InChI=1/C19H28N4O2/c24-12-15-8-9-17(25-15)23-13-21-18-16(10-11-20-19(18)23)22-14-6-4-2-1-3-5-7-14/h10-11,13-15,17,24H,1-9,12H2,(H,20,22)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -4.34876  SlogP: 3.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567226  Sterimol/B1: 3.48368  Sterimol/B2: 3.82436  Sterimol/B3: 4.05359
  Sterimol/B4: 5.30334  Sterimol/L: 17.8927 
 
 Surface and Volume Properties
  Accessible surface: 611.773  Positive charged surface: 482.64  Negative charged surface: 129.133  Volume: 345.375
  Hydrophobic surface: 502.72  Hydrophilic surface: 109.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.