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CHEMDIV-ZINC06796156

 MMsINC code: MMs01025293
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1c2cccnc2N(CC(=O)NCCN(CC)CC)C(=O)C1c1ccccc1
InChI:   InChI=1/C21H26N4O3/c1-3-24(4-2)14-13-22-18(26)15-25-20-17(11-8-12-23-20)28-19(21(25)27)16-9-6-5-7-10-16/h5-12,19H,3-4,13-15H2,1-2H3,(H,22,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.2261  SlogP: 2.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609198  Sterimol/B1: 2.45218  Sterimol/B2: 3.42008  Sterimol/B3: 5.11241
  Sterimol/B4: 7.24821  Sterimol/L: 18.7103 
 
 Surface and Volume Properties
  Accessible surface: 683.361  Positive charged surface: 467.603  Negative charged surface: 215.758  Volume: 375.375
  Hydrophobic surface: 541.664  Hydrophilic surface: 141.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01025294
CHEMDIV-ZINC06796156