MMsINC Database Search


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MMsINC code: MMs00498074

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O(Cc1nc2c(n1C(C)c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H20N2O/c1-17(18-10-4-2-5-11-18)24-21-15-9-8-14-20(21)23-22(24)16-25-19-12-6-3-7-13-19/h2-15,17H,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.242 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.4438	SlogP: 5.5865	Reactive groups: 0

Topological Properties
Globularity: 0.181214	Sterimol/B1: 2.15844	Sterimol/B2: 5.6513	Sterimol/B3: 6.19897
Sterimol/B4: 6.88305	Sterimol/L: 15.6269

Surface and Volume Properties
Accessible surface: 588.468	Positive charged surface: 330.009	Negative charged surface: 258.459	Volume: 335.125
Hydrophobic surface: 539.218	Hydrophilic surface: 49.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.