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CHEMBLOCK-ZINC04589481

 MMsINC code: MMs00559723
Type: Neutral
Formula: C19H18N4O3
SMILES:   O(C(=O)c1ccccc1NC(=O)c1cnn(c1N)-c1ccccc1)CC
InChI:   InChI=1/C19H18N4O3/c1-2-26-19(25)14-10-6-7-11-16(14)22-18(24)15-12-21-23(17(15)20)13-8-4-3-5-9-13/h3-12H,2,20H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.24986  SlogP: 2.8835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401479  Sterimol/B1: 2.57382  Sterimol/B2: 3.10075  Sterimol/B3: 4.0881
  Sterimol/B4: 9.39458  Sterimol/L: 18.1798 
 
 Surface and Volume Properties
  Accessible surface: 626.552  Positive charged surface: 378.463  Negative charged surface: 248.089  Volume: 329
  Hydrophobic surface: 496.067  Hydrophilic surface: 130.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.