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OTAVA-ZINC03958779

 MMsINC code: MMs02582301
Type: Neutral
Formula: C27H29N3O5
SMILES:   O=C1N(CCCCCC(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC)=O)C(=O)c2c1ccc
c2
InChI:   InChI=1/C27H29N3O5/c1-2-35-27(34)23(16-18-17-28-22-13-8-7-10-19(18)22)29-24(31)14-4-3-9-15-30-25(32)20-11-5-6-12-21(20)26(30)33/h5-8,10-13,17,23,28H,2-4,9,14-16H2,1H3,(H,29,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.545 g/mol  logS: -5.44918  SlogP: 3.61487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686982  Sterimol/B1: 2.57021  Sterimol/B2: 3.38451  Sterimol/B3: 5.78629
  Sterimol/B4: 11.7161  Sterimol/L: 20.9069 
 
 Surface and Volume Properties
  Accessible surface: 832.204  Positive charged surface: 526.146  Negative charged surface: 301.876  Volume: 455.875
  Hydrophobic surface: 632.804  Hydrophilic surface: 199.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.