MMsINC Database Search


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MMsINC code: MMs02860846

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O(C)C1c2c(nc3c(cccc3)c2C#N)-c2c(cccc2)C1(C)C

InChI:

InChI=1/C21H18N2O/c1-21(2)16-10-6-4-9-14(16)19-18(20(21)24-3)15(12-22)13-8-5-7-11-17(13)23-19/h4-11,20H,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.621 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.42314	SlogP: 4.84768	Reactive groups: 0

Topological Properties
Globularity: 0.13989	Sterimol/B1: 1.99619	Sterimol/B2: 4.91352	Sterimol/B3: 6.51913
Sterimol/B4: 6.69026	Sterimol/L: 13.7275

Surface and Volume Properties
Accessible surface: 527.24	Positive charged surface: 306.891	Negative charged surface: 212.729	Volume: 314.125
Hydrophobic surface: 426.356	Hydrophilic surface: 100.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.