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NIH-ZINC04003631

 MMsINC code: MMs02526606
Type: Neutral
Formula: C26H25N5O2
SMILES:   O=C1N(Cc2ccccc2)C(c2n(c3c(n2)cccc3)C1CC(=O)NCc1ncccc1)C
InChI:   InChI=1/C26H25N5O2/c1-18-25-29-21-12-5-6-13-22(21)31(25)23(15-24(32)28-16-20-11-7-8-14-27-20)26(33)30(18)17-19-9-3-2-4-10-19/h2-14,18,23H,15-17H2,1H3,(H,28,32)/t18-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.519 g/mol  logS: -4.53167  SlogP: 4.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958572  Sterimol/B1: 3.85491  Sterimol/B2: 3.93889  Sterimol/B3: 5.87893
  Sterimol/B4: 8.97308  Sterimol/L: 16.4744 
 
 Surface and Volume Properties
  Accessible surface: 723.554  Positive charged surface: 452.866  Negative charged surface: 270.688  Volume: 424.625
  Hydrophobic surface: 608.961  Hydrophilic surface: 114.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.