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ANALYTICONDISCOVERY-ZINC04222241

 MMsINC code: MMs00030670
Type: Neutral
Formula: C20H27BrN4O3
SMILES:   Brc1cc2c(NC(=O)C3N(CCC(NC(=O)C(NC)CC(C)C)C3)C2=O)cc1
InChI:   InChI=1/C20H27BrN4O3/c1-11(2)8-16(22-3)18(26)23-13-6-7-25-17(10-13)19(27)24-15-5-4-12(21)9-14(15)20(25)28/h4-5,9,11,13,16-17,22H,6-8,10H2,1-3H3,(H,23,26)(H,24,27)/t13-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.365 g/mol  logS: -4.91765  SlogP: 2.1247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051448  Sterimol/B1: 2.28174  Sterimol/B2: 3.16774  Sterimol/B3: 4.62082
  Sterimol/B4: 7.43805  Sterimol/L: 19.6295 
 
 Surface and Volume Properties
  Accessible surface: 684.307  Positive charged surface: 421.204  Negative charged surface: 263.103  Volume: 391
  Hydrophobic surface: 509.932  Hydrophilic surface: 174.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.