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CHEMDIV-ZINC06796592

 MMsINC code: MMs01025428
Type: Neutral
Formula: C25H25N3O3
SMILES:   O1c2cccnc2N(CCCC(=O)Nc2c(cccc2C)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C25H25N3O3/c1-17-9-6-10-18(2)22(17)27-21(29)14-8-16-28-24-20(13-7-15-26-24)31-23(25(28)30)19-11-4-3-5-12-19/h3-7,9-13,15,23H,8,14,16H2,1-2H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.90228  SlogP: 4.67954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119361  Sterimol/B1: 3.83029  Sterimol/B2: 3.9379  Sterimol/B3: 5.25388
  Sterimol/B4: 7.59668  Sterimol/L: 16.4212 
 
 Surface and Volume Properties
  Accessible surface: 697.875  Positive charged surface: 445.145  Negative charged surface: 252.73  Volume: 402
  Hydrophobic surface: 619.507  Hydrophilic surface: 78.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.