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PUBCHEM-ZINC05389730

 MMsINC code: MMs03255543
Type: Ionized
Formula: C25H35N2O+
SMILES:   OC(CC(C)C)C1C=C(C)C([NH2+]C1(Cc1ncc(cc1)C)C)c1ccccc1
InChI:   InChI=1/C25H34N2O/c1-17(2)13-23(28)22-14-19(4)24(20-9-7-6-8-10-20)27-25(22,5)15-21-12-11-18(3)16-26-21/h6-12,14,16-17,22-24,27-28H,13,15H2,1-5H3/p+1/t22-,23+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.568 g/mol  logS: -4.09779  SlogP: 4.07449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154261  Sterimol/B1: 2.60998  Sterimol/B2: 3.83139  Sterimol/B3: 6.26751
  Sterimol/B4: 8.40542  Sterimol/L: 17.3328 
 
 Surface and Volume Properties
  Accessible surface: 677.472  Positive charged surface: 474.655  Negative charged surface: 202.817  Volume: 417.625
  Hydrophobic surface: 604.172  Hydrophilic surface: 73.3
 
 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:


MMs03255542
PUBCHEM-ZINC05389730