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CHEMDIV-ZINC03007992

 MMsINC code: MMs00901322
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCCC1
InChI:   InChI=1/C24H27N3O2/c1-2-29-19-11-9-18(10-12-19)23-17-21(20-7-3-4-8-22(20)26-23)24(28)25-13-16-27-14-5-6-15-27/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.34259  SlogP: 4.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199079  Sterimol/B1: 2.4996  Sterimol/B2: 3.15773  Sterimol/B3: 3.49383
  Sterimol/B4: 13.6807  Sterimol/L: 18.0105 
 
 Surface and Volume Properties
  Accessible surface: 719.989  Positive charged surface: 484.925  Negative charged surface: 223.993  Volume: 393.125
  Hydrophobic surface: 629.933  Hydrophilic surface: 90.056
 
 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


MMs00901323
CHEMDIV-ZINC03007992