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NIH-ZINC04092009

 MMsINC code: MMs02530587
Type: Neutral
Formula: C27H30N4O4
SMILES:   Oc1ccc(cc1)C(N(C(=O)CCC(=O)Nc1ncccc1)c1cc(ccc1)C)C(=O)NC(C)C
InChI:   InChI=1/C27H30N4O4/c1-18(2)29-27(35)26(20-10-12-22(32)13-11-20)31(21-8-6-7-19(3)17-21)25(34)15-14-24(33)30-23-9-4-5-16-28-23/h4-13,16-18,26,32H,14-15H2,1-3H3,(H,29,35)(H,28,30,33)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -5.00123  SlogP: 4.20892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905262  Sterimol/B1: 2.13266  Sterimol/B2: 3.09936  Sterimol/B3: 6.9025
  Sterimol/B4: 10.3395  Sterimol/L: 19.4739 
 
 Surface and Volume Properties
  Accessible surface: 792.322  Positive charged surface: 538.637  Negative charged surface: 253.685  Volume: 461.875
  Hydrophobic surface: 599.258  Hydrophilic surface: 193.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.