MMsINC Database Search


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MMsINC code: MMs00594498

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(n1c2c(cccc2)c(C)c1C)CNc1ccc(cc1C)C

InChI:

InChI=1/C20H22N2O/c1-13-9-10-18(14(2)11-13)21-12-20(23)22-16(4)15(3)17-7-5-6-8-19(17)22/h5-11,21H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.354 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.65515	SlogP: 4.62728	Reactive groups: 0

Topological Properties
Globularity: 0.0104784	Sterimol/B1: 2.50592	Sterimol/B2: 2.51591	Sterimol/B3: 4.39345
Sterimol/B4: 6.14237	Sterimol/L: 16.7064

Surface and Volume Properties
Accessible surface: 577.754	Positive charged surface: 330.598	Negative charged surface: 241.07	Volume: 320.875
Hydrophobic surface: 538.193	Hydrophilic surface: 39.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.