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PUBCHEM-ZINC03305927

 MMsINC code: MMs03011468
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(C(=O)C1CCN(CC1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C
InChI:   InChI=1/C23H27N3O3/c1-3-26-20-7-5-4-6-18(20)19-14-17(8-9-21(19)26)24-22(27)15-25-12-10-16(11-13-25)23(28)29-2/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.55969  SlogP: 3.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214288  Sterimol/B1: 2.89457  Sterimol/B2: 3.42651  Sterimol/B3: 4.55252
  Sterimol/B4: 6.92061  Sterimol/L: 20.0265 
 
 Surface and Volume Properties
  Accessible surface: 692.036  Positive charged surface: 486.893  Negative charged surface: 194.209  Volume: 390.25
  Hydrophobic surface: 594.156  Hydrophilic surface: 97.88
 
 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


MMs03011469
PUBCHEM-ZINC03305927