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ENAMINE-ZINC03417499

 MMsINC code: MMs01429805
Type: Neutral
Formula: C21H19BrN4O3
SMILES:   BrC=1C=CC=2N(C=1)C(=O)C=C(N=2)CN1C(=O)C(NC1=O)(CCc1ccccc1)C
InChI:   InChI=1/C21H19BrN4O3/c1-21(10-9-14-5-3-2-4-6-14)19(28)26(20(29)24-21)13-16-11-18(27)25-12-15(22)7-8-17(25)23-16/h2-8,11-12H,9-10,13H2,1H3,(H,24,29)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=52.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.312 g/mol  logS: -5.74802  SlogP: 2.96927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425431  Sterimol/B1: 2.30362  Sterimol/B2: 3.49986  Sterimol/B3: 4.84628
  Sterimol/B4: 6.10537  Sterimol/L: 20.6096 
 
 Surface and Volume Properties
  Accessible surface: 668.388  Positive charged surface: 322.929  Negative charged surface: 345.459  Volume: 378.75
  Hydrophobic surface: 508.34  Hydrophilic surface: 160.048
 
 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.