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CHEMDIV-ZINC02773687

 MMsINC code: MMs00887896
Type: Neutral
Formula: C24H27N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C24H27N3O2/c1-18-6-4-7-19(16-18)23-17-21(20-8-2-3-9-22(20)26-23)24(28)25-10-5-11-27-12-14-29-15-13-27/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.37979  SlogP: 3.66232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161291  Sterimol/B1: 3.02013  Sterimol/B2: 3.08987  Sterimol/B3: 3.25806
  Sterimol/B4: 11.1374  Sterimol/L: 19.0077 
 
 Surface and Volume Properties
  Accessible surface: 706.879  Positive charged surface: 484.841  Negative charged surface: 211.868  Volume: 394.5
  Hydrophobic surface: 639.992  Hydrophilic surface: 66.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00887897
CHEMDIV-ZINC02773687