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PUBCHEM-ZINC06796379

 MMsINC code: MMs03863608
Type: Neutral
Formula: C19H26N4O2
SMILES:   O=C1N=C2C(C=C1C(=O)NCCCN1CC(CCC1)C)=C(NC=C2)C
InChI:   InChI=1/C19H26N4O2/c1-13-5-3-9-23(12-13)10-4-7-21-18(24)16-11-15-14(2)20-8-6-17(15)22-19(16)25/h6,8,11,13,20H,3-5,7,9-10,12H2,1-2H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -3.07304  SlogP: 1.5231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180681  Sterimol/B1: 2.03607  Sterimol/B2: 2.86713  Sterimol/B3: 3.47055
  Sterimol/B4: 6.74138  Sterimol/L: 20.3622 
 
 Surface and Volume Properties
  Accessible surface: 632.087  Positive charged surface: 446.242  Negative charged surface: 185.846  Volume: 340.875
  Hydrophobic surface: 485.543  Hydrophilic surface: 146.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03863609
PUBCHEM-ZINC06796379