MMsINC Database Search


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MMsINC code: MMs02975067

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NNC(=C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H18N2O2/c1-15(22-23-21(25)19-11-13-20(24)14-12-19)16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-14,22,24H,1H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.722 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.62241	SlogP: 3.9645	Reactive groups: 1

Topological Properties
Globularity: 0.000567069	Sterimol/B1: 2.14099	Sterimol/B2: 2.16057	Sterimol/B3: 2.3023
Sterimol/B4: 6.40903	Sterimol/L: 21.3509

Surface and Volume Properties
Accessible surface: 611.529	Positive charged surface: 287.005	Negative charged surface: 313.452	Volume: 325
Hydrophobic surface: 471.983	Hydrophilic surface: 139.546

Pharmacophoric Properties
Hydrogen bond donors: 3	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.