MMsINC Database Search


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MMsINC code: MMs02433139

Type: Neutral
Formula: C₂₃H₂₁N₂O+

SMILES:

Oc1c2ncccc2c(cc1)\C=C\c1[n+](c2c(cc(cc2)C)cc1)CC

InChI:

InChI=1/C23H20N2O/c1-3-25-19(11-8-18-15-16(2)6-12-21(18)25)10-7-17-9-13-22(26)23-20(17)5-4-14-24-23/h4-15H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.874 kcal/mol

Physical Properties
Molecular Weight: 341.434 g/mol	logS: -5.27096	SlogP: 5.14622	Reactive groups: 0

Topological Properties
Globularity: 0.0184981	Sterimol/B1: 2.04367	Sterimol/B2: 2.56222	Sterimol/B3: 3.91451
Sterimol/B4: 8.00503	Sterimol/L: 17.9894

Surface and Volume Properties
Accessible surface: 604.391	Positive charged surface: 363.944	Negative charged surface: 230.673	Volume: 348.5
Hydrophobic surface: 497.719	Hydrophilic surface: 106.672

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.