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COMGENEX-ZINC04562585

 MMsINC code: MMs01146921
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)Nc1cccc(C)c1C)-c1cc(ccc1)C
InChI:   InChI=1/C23H26N4O2/c1-15-7-4-9-18(13-15)21-25-22(29-26-21)19-10-6-12-27(14-19)23(28)24-20-11-5-8-16(2)17(20)3/h4-5,7-9,11,13,19H,6,10,12,14H2,1-3H3,(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -6.48567  SlogP: 5.07336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368753  Sterimol/B1: 2.52767  Sterimol/B2: 4.62236  Sterimol/B3: 5.35456
  Sterimol/B4: 6.22587  Sterimol/L: 21.6699 
 
 Surface and Volume Properties
  Accessible surface: 692.686  Positive charged surface: 435.714  Negative charged surface: 256.971  Volume: 386
  Hydrophobic surface: 622.529  Hydrophilic surface: 70.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.