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CHEMDIV-ZINC05182677

 MMsINC code: MMs00994238
Type: Neutral
Formula: C24H29N3O3
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(CN1CCN(CC1)C)c(O)cc2
InChI:   InChI=1/C24H29N3O3/c1-15-5-6-19(16(2)13-15)25-24(29)22-17(3)30-21-8-7-20(28)18(23(21)22)14-27-11-9-26(4)10-12-27/h5-8,13,28H,9-12,14H2,1-4H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.30421  SlogP: 4.32976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224565  Sterimol/B1: 4.72135  Sterimol/B2: 4.84883  Sterimol/B3: 5.53736
  Sterimol/B4: 7.9835  Sterimol/L: 15.0419 
 
 Surface and Volume Properties
  Accessible surface: 672.562  Positive charged surface: 468.021  Negative charged surface: 200.604  Volume: 405.125
  Hydrophobic surface: 609.196  Hydrophilic surface: 63.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00994239
CHEMDIV-ZINC05182677