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PUBCHEM-ZINC06031870

 MMsINC code: MMs03504516
Type: Ionized
Formula: C21H25N2O3+
SMILES:   O1C=C(C2C(C[NH+]3C(C2)c2[nH]c4c(c2CC3)cccc4)C1C)C(OC)=O
InChI:   InChI=1/C21H24N2O3/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/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15+,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -3.22929  SlogP: 1.85717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811291  Sterimol/B1: 2.54127  Sterimol/B2: 2.72001  Sterimol/B3: 4.11993
  Sterimol/B4: 8.97677  Sterimol/L: 15.8415 
 
 Surface and Volume Properties
  Accessible surface: 601.043  Positive charged surface: 425.627  Negative charged surface: 169.944  Volume: 345.75
  Hydrophobic surface: 502.397  Hydrophilic surface: 98.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03504515
PUBCHEM-ZINC06031870