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CHEMDIV-ZINC06737079

 MMsINC code: MMs01005190
Type: Neutral
Formula: C24H31N3O2
SMILES:   OC(CN1CCN(CC1)c1cccc(C)c1C)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C24H31N3O2/c1-17-5-4-6-22(18(17)2)26-13-11-25(12-14-26)16-24(29)21-7-8-23-20(15-21)9-10-27(23)19(3)28/h4-8,15,24,29H,9-14,16H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -3.8461  SlogP: 3.16351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387574  Sterimol/B1: 2.85933  Sterimol/B2: 2.88244  Sterimol/B3: 4.20053
  Sterimol/B4: 5.5746  Sterimol/L: 22.0226 
 
 Surface and Volume Properties
  Accessible surface: 698.597  Positive charged surface: 484.244  Negative charged surface: 214.352  Volume: 405.25
  Hydrophobic surface: 614.252  Hydrophilic surface: 84.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01005191
CHEMDIV-ZINC06737079