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NCID-ZINC01592057

 MMsINC code: MMs02246628
Type: Neutral
Formula: C25H30BrNO
SMILES:   Brc1c2c(c3cc(ccc3c1)C(=O)CCN(CCCC)CCCC)cccc2
InChI:   InChI=1/C25H30BrNO/c1-3-5-14-27(15-6-4-2)16-13-25(28)20-12-11-19-18-24(26)22-10-8-7-9-21(22)23(19)17-20/h7-12,17-18H,3-6,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.425 g/mol  logS: -8.40415  SlogP: 7.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433311  Sterimol/B1: 2.20789  Sterimol/B2: 2.50168  Sterimol/B3: 4.72918
  Sterimol/B4: 10.6355  Sterimol/L: 19.0499 
 
 Surface and Volume Properties
  Accessible surface: 750.061  Positive charged surface: 433.481  Negative charged surface: 295.351  Volume: 421.625
  Hydrophobic surface: 670.421  Hydrophilic surface: 79.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02246629
NCID-ZINC01592057