MMsINC Database Search


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MMsINC code: MMs03450278

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)=99.0038 kcal/mol

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

Topological Properties
Globularity: 0.0960805	Sterimol/B1: 3.09635	Sterimol/B2: 3.88045	Sterimol/B3: 5.39781
Sterimol/B4: 8.15526	Sterimol/L: 14.4593

Surface and Volume Properties
Accessible surface: 580.034	Positive charged surface: 343.927	Negative charged surface: 236.107	Volume: 319.875
Hydrophobic surface: 553.65	Hydrophilic surface: 26.384

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.