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OTAVA-ZINC04745013

 MMsINC code: MMs02585339
Type: Ionized
Formula: C22H22N3O3-
SMILES:   O=C(Nc1cc(ccc1)-c1nc2n(c1)C(=CC=C2)C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C22H23N3O3/c1-14-6-4-11-20-24-19(13-25(14)20)15-7-5-8-16(12-15)23-21(26)17-9-2-3-10-18(17)22(27)28/h4-8,11-13,17-18H,2-3,9-10H2,1H3,(H,23,26)(H,27,28)/p-1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -4.87122  SlogP: 2.9325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404073  Sterimol/B1: 2.71068  Sterimol/B2: 4.41934  Sterimol/B3: 4.85162
  Sterimol/B4: 5.90331  Sterimol/L: 18.4636 
 
 Surface and Volume Properties
  Accessible surface: 637.628  Positive charged surface: 383.072  Negative charged surface: 254.556  Volume: 361.125
  Hydrophobic surface: 529.992  Hydrophilic surface: 107.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02585338
OTAVA-ZINC04745013