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AURORAFEINCHEMIE-ZINC03847257

 MMsINC code: MMs00456954
Type: Ionized
Formula: C23H32N2O3+2
SMILES:   O(C)c1cc2c(c(-c3c4c(cc(O)c3)CC[NH+](C)C4C)c1O)C([NH+](CC2)C)
C
InChI:   InChI=1/C23H30N2O3/c1-13-20-15(6-8-24(13)3)10-17(26)12-18(20)22-21-14(2)25(4)9-7-16(21)11-19(28-5)23(22)27/h10-14,26-27H,6-9H2,1-5H3/p+2/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -3.85402  SlogP: 1.22794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415602  Sterimol/B1: 2.99999  Sterimol/B2: 4.04892  Sterimol/B3: 8.0141
  Sterimol/B4: 8.11297  Sterimol/L: 13.4443 
 
 Surface and Volume Properties
  Accessible surface: 622.554  Positive charged surface: 510.155  Negative charged surface: 112.117  Volume: 394.5
  Hydrophobic surface: 441.305  Hydrophilic surface: 181.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00456953
AURORAFEINCHEMIE-ZINC03847257