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CHEMDIV-ZINC06876718

 MMsINC code: MMs01051788
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CC(N(CC1)c1cc(ccc1)C)C)c1[nH]nc(c1)-c1ccc(cc1C)C
InChI:   InChI=1/C24H28N4O/c1-16-6-5-7-20(13-16)28-11-10-27(15-19(28)4)24(29)23-14-22(25-26-23)21-9-8-17(2)12-18(21)3/h5-9,12-14,19H,10-11,15H2,1-4H3,(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -6.02872  SlogP: 4.35286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577455  Sterimol/B1: 2.50975  Sterimol/B2: 3.3375  Sterimol/B3: 5.25494
  Sterimol/B4: 6.68008  Sterimol/L: 21.3069 
 
 Surface and Volume Properties
  Accessible surface: 689.988  Positive charged surface: 447.258  Negative charged surface: 242.731  Volume: 395.25
  Hydrophobic surface: 593.183  Hydrophilic surface: 96.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.