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NIH-ZINC04388613

 MMsINC code: MMs02535046
Type: Neutral
Formula: C24H28N4O4
SMILES:   O1CCCC1CNC(=O)CN(C(=O)C1(N2C(=NC(=O)C1)C=CC=C2)C)c1ccccc1C
InChI:   InChI=1/C24H28N4O4/c1-17-8-3-4-10-19(17)27(16-22(30)25-15-18-9-7-13-32-18)23(31)24(2)14-21(29)26-20-11-5-6-12-28(20)24/h3-6,8,10-12,18H,7,9,13-16H2,1-2H3,(H,25,30)/t18-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.512 g/mol  logS: -4.3429  SlogP: 2.09622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896059  Sterimol/B1: 2.0869  Sterimol/B2: 3.61646  Sterimol/B3: 6.65617
  Sterimol/B4: 9.60293  Sterimol/L: 17.6721 
 
 Surface and Volume Properties
  Accessible surface: 688.567  Positive charged surface: 446.17  Negative charged surface: 242.397  Volume: 411.125
  Hydrophobic surface: 561.352  Hydrophilic surface: 127.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.