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ENAMINE-ZINC02617515

 MMsINC code: MMs01253320
Type: Neutral
Formula: C28H30N3O3+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCN(CC1)c1ccccc1)C(O)C(=O)c1c2c([nH]c1
)cccc2
InChI:   InChI=1/C28H29N3O3/c1-34-22-13-11-20(12-14-22)26(31-17-15-30(16-18-31)21-7-3-2-4-8-21)28(33)27(32)24-19-29-25-10-6-5-9-23(24)25/h2-14,19,26,28-29,33H,15-18H2,1H3/p+1/t26-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.566 g/mol  logS: -5.33952  SlogP: 2.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129535  Sterimol/B1: 2.38606  Sterimol/B2: 3.71713  Sterimol/B3: 5.48879
  Sterimol/B4: 14.5642  Sterimol/L: 17.1468 
 
 Surface and Volume Properties
  Accessible surface: 760.09  Positive charged surface: 506.783  Negative charged surface: 248.024  Volume: 457.625
  Hydrophobic surface: 642.133  Hydrophilic surface: 117.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules


MMs01253321
ENAMINE-ZINC02617515