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PUBCHEM-ZINC06066964

 MMsINC code: MMs03519866
Type: Neutral
Formula: C21H21N2O3+
SMILES:   O1C=C(C2C(C[n+]3c(C2)c2[nH]c4c(c2cc3)cccc4)C1C)C(OC)=O
InChI:   InChI=1/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.41 g/mol  logS: -3.48978  SlogP: 3.13907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10104  Sterimol/B1: 1.969  Sterimol/B2: 2.53744  Sterimol/B3: 4.91988
  Sterimol/B4: 9.53305  Sterimol/L: 14.8761 
 
 Surface and Volume Properties
  Accessible surface: 580.679  Positive charged surface: 385.56  Negative charged surface: 185.438  Volume: 330.625
  Hydrophobic surface: 479.06  Hydrophilic surface: 101.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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.