MMsINC Database Search


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MMsINC code: MMs03846152

Type: Neutral
Formula: C₂₃H₂₃N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CC(O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O2/c1-17-11-13-19(14-12-17)27-16-23-24-20-9-5-6-10-21(20)25(23)15-22(26)18-7-3-2-4-8-18/h2-14,22,26H,15-16H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.351 kcal/mol

Physical Properties
Molecular Weight: 359.449 g/mol	logS: -5.36358	SlogP: 4.70472	Reactive groups: 0

Topological Properties
Globularity: 0.0198354	Sterimol/B1: 2.70363	Sterimol/B2: 3.23002	Sterimol/B3: 6.20745
Sterimol/B4: 8.27865	Sterimol/L: 16.3821

Surface and Volume Properties
Accessible surface: 642.638	Positive charged surface: 379.757	Negative charged surface: 262.881	Volume: 361.625
Hydrophobic surface: 561.898	Hydrophilic surface: 80.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: 1

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Ions/Tautomers related molecules: no related molecules available.