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CHEMDIV-ZINC04035762

 MMsINC code: MMs00923904
Type: Neutral
Formula: C24H29N3O3
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NCc2occc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C24H29N3O3/c1-3-18-6-8-20(9-7-18)24-26-22(17(2)30-24)16-27-12-10-19(11-13-27)23(28)25-15-21-5-4-14-29-21/h4-9,14,19H,3,10-13,15-16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -6.21287  SlogP: 4.86659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087558  Sterimol/B1: 3.02773  Sterimol/B2: 3.48113  Sterimol/B3: 6.35165
  Sterimol/B4: 8.35211  Sterimol/L: 20.8515 
 
 Surface and Volume Properties
  Accessible surface: 743.496  Positive charged surface: 481.159  Negative charged surface: 262.337  Volume: 409.25
  Hydrophobic surface: 628.795  Hydrophilic surface: 114.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00923905
CHEMDIV-ZINC04035762