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PUBCHEM-ZINC06080235

 MMsINC code: MMs03532891
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1c2c(ncc1)cccc2)c1cccnc1
InChI:   InChI=1/C21H21N3O2/c25-21(26)19-9-3-4-13-24(19)20(15-6-5-11-22-14-15)17-10-12-23-18-8-2-1-7-16(17)18/h1-2,5-8,10-12,14,19-20H,3-4,9,13H2,(H,25,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.10462  SlogP: 3.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275045  Sterimol/B1: 2.53418  Sterimol/B2: 5.11279  Sterimol/B3: 6.87498
  Sterimol/B4: 7.0336  Sterimol/L: 13.5415 
 
 Surface and Volume Properties
  Accessible surface: 555.42  Positive charged surface: 387.384  Negative charged surface: 166.079  Volume: 332.25
  Hydrophobic surface: 463.896  Hydrophilic surface: 91.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.