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NIH-ZINC04093366

 MMsINC code: MMs02530952
Type: Neutral
Formula: C27H30N4O4
SMILES:   o1cccc1C(=O)NCC(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)c1cc(cc(c1)C)C
InChI:   InChI=1/C27H30N4O4/c1-18-13-19(2)15-22(14-18)31(24(32)17-29-26(33)23-10-6-12-35-23)25(20-7-5-11-28-16-20)27(34)30-21-8-3-4-9-21/h5-7,10-16,21,25H,3-4,8-9,17H2,1-2H3,(H,29,33)(H,30,34)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -5.75911  SlogP: 3.95004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15139  Sterimol/B1: 1.99935  Sterimol/B2: 4.23879  Sterimol/B3: 7.87681
  Sterimol/B4: 9.59296  Sterimol/L: 18.2462 
 
 Surface and Volume Properties
  Accessible surface: 775.171  Positive charged surface: 502.2  Negative charged surface: 272.971  Volume: 462.375
  Hydrophobic surface: 656.589  Hydrophilic surface: 118.582
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.