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CHEMDIV-ZINC03670215

 MMsINC code: MMs00916456
Type: Neutral
Formula: C27H29N3O4
SMILES:   O(CC)c1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C27H29N3O4/c1-3-34-22-17-15-21(16-18-22)30-26(32)29-24-12-8-7-11-23(24)27(30,33)25(31)28-19(2)13-14-20-9-5-4-6-10-20/h4-12,15-19,33H,3,13-14H2,1-2H3,(H,28,31)(H,29,32)/t19-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.546 g/mol  logS: -6.03039  SlogP: 4.73147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190211  Sterimol/B1: 2.76591  Sterimol/B2: 4.23852  Sterimol/B3: 5.17549
  Sterimol/B4: 10.1152  Sterimol/L: 16.9022 
 
 Surface and Volume Properties
  Accessible surface: 729.23  Positive charged surface: 447.792  Negative charged surface: 281.438  Volume: 447
  Hydrophobic surface: 577.497  Hydrophilic surface: 151.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.