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CHEMDIV-ZINC06733132

 MMsINC code: MMs01004655
Type: Neutral
Formula: C19H23N5O3
SMILES:   O=C1N(CCCCCC)C(=O)Nc2nc3cc(NC(=O)CC)ccc3nc12
InChI:   InChI=1/C19H23N5O3/c1-3-5-6-7-10-24-18(26)16-17(23-19(24)27)22-14-11-12(20-15(25)4-2)8-9-13(14)21-16/h8-9,11H,3-7,10H2,1-2H3,(H,20,25)(H,22,23,27)

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Potential Energy
Epot(MMFF94)=55.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -4.08115  SlogP: 3.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422621  Sterimol/B1: 2.34812  Sterimol/B2: 3.52141  Sterimol/B3: 5.72873
  Sterimol/B4: 5.95401  Sterimol/L: 22.2936 
 
 Surface and Volume Properties
  Accessible surface: 665.374  Positive charged surface: 456.639  Negative charged surface: 208.735  Volume: 349.125
  Hydrophobic surface: 419.518  Hydrophilic surface: 245.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.