MMsINC Database Search


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MMsINC code: MMs02664713

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O1c2c(c3cc(O)ccc3cc2)C(C(C#N)=C1N)c1ccc(cc1)C

InChI:

InChI=1/C21H16N2O2/c1-12-2-4-14(5-3-12)19-17(11-22)21(23)25-18-9-7-13-6-8-15(24)10-16(13)20(18)19/h2-10,19,24H,23H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3836 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.2773	SlogP: 4.072	Reactive groups: 0

Topological Properties
Globularity: 0.263185	Sterimol/B1: 2.57872	Sterimol/B2: 3.40529	Sterimol/B3: 6.25503
Sterimol/B4: 8.71422	Sterimol/L: 13.0225

Surface and Volume Properties
Accessible surface: 552.373	Positive charged surface: 307.746	Negative charged surface: 236.522	Volume: 313.25
Hydrophobic surface: 382.362	Hydrophilic surface: 170.011

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