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CHEMSTAR-ZINC04013337

 MMsINC code: MMs01086213
Type: Ionized
Formula: C29H34N3O2+
SMILES:   O(CC(O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1c2c([nH]cc2C)ccc
1
InChI:   InChI=1/C29H33N3O2/c1-22-19-30-26-13-8-14-27(28(22)26)34-21-25(33)20-31-15-17-32(18-16-31)29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,25,29-30,33H,15-18,20-21H2,1H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.61 g/mol  logS: -5.13912  SlogP: 3.30162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448291  Sterimol/B1: 2.7925  Sterimol/B2: 4.16813  Sterimol/B3: 5.52072
  Sterimol/B4: 7.3486  Sterimol/L: 20.9854 
 
 Surface and Volume Properties
  Accessible surface: 805.443  Positive charged surface: 526.614  Negative charged surface: 272.787  Volume: 476.375
  Hydrophobic surface: 712.853  Hydrophilic surface: 92.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01086212
CHEMSTAR-ZINC04013337