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COMGENEX-ZINC06704208

 MMsINC code: MMs01189003
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(C)c1c(cccc1OC)C(CC(=O)NCc1ccncc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H25N3O3/c1-30-23-9-5-7-19(25(23)31-2)20(21-16-27-22-8-4-3-6-18(21)22)14-24(29)28-15-17-10-12-26-13-11-17/h3-13,16,20,27H,14-15H2,1-2H3,(H,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.01728  SlogP: 4.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165017  Sterimol/B1: 2.15439  Sterimol/B2: 4.2531  Sterimol/B3: 5.28634
  Sterimol/B4: 11.2568  Sterimol/L: 17.1518 
 
 Surface and Volume Properties
  Accessible surface: 714.158  Positive charged surface: 510.514  Negative charged surface: 200.192  Volume: 407.75
  Hydrophobic surface: 608.556  Hydrophilic surface: 105.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.