MMsINC Database Search


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MMsINC code: MMs00624300

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C(Nc1nc(ccc1)C)\C(=C/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C21H18N2O/c1-16-9-8-14-20(22-16)23-21(24)19(18-12-6-3-7-13-18)15-17-10-4-2-5-11-17/h2-15H,1H3,(H,22,23,24)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3062 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.00469	SlogP: 4.56932	Reactive groups: 0

Topological Properties
Globularity: 0.0514408	Sterimol/B1: 2.54723	Sterimol/B2: 3.11627	Sterimol/B3: 3.9792
Sterimol/B4: 7.93642	Sterimol/L: 16.4025

Surface and Volume Properties
Accessible surface: 583.105	Positive charged surface: 345.076	Negative charged surface: 238.029	Volume: 319.625
Hydrophobic surface: 539.831	Hydrophilic surface: 43.274

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

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.