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NANOSIN-ZINC04257150

 MMsINC code: MMs02205220
Type: Neutral
Formula: C29H23BrN2O3
SMILES:   Brc1c2c3c(cc1)C(=O)N(CCN(C(=O)c1cc(ccc1)C)c1ccc(cc1)C)C(=O)c
3ccc2
InChI:   InChI=1/C29H23BrN2O3/c1-18-9-11-21(12-10-18)31(27(33)20-6-3-5-19(2)17-20)15-16-32-28(34)23-8-4-7-22-25(30)14-13-24(26(22)23)29(32)35/h3-14,17H,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.418 g/mol  logS: -9.50918  SlogP: 6.16214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402395  Sterimol/B1: 2.22651  Sterimol/B2: 2.9481  Sterimol/B3: 3.37664
  Sterimol/B4: 12.8528  Sterimol/L: 18.3148 
 
 Surface and Volume Properties
  Accessible surface: 729.365  Positive charged surface: 361.121  Negative charged surface: 357.137  Volume: 456.25
  Hydrophobic surface: 666.347  Hydrophilic surface: 63.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.