MMsINC Database Search


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MMsINC code: MMs02396072

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC(C)C)ccc2NC(C)C

InChI:

InChI=1/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3956 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.78676	SlogP: 4.1026	Reactive groups: 0

Topological Properties
Globularity: 0.0825845	Sterimol/B1: 2.54791	Sterimol/B2: 2.87495	Sterimol/B3: 4.09776
Sterimol/B4: 9.54261	Sterimol/L: 13.8663

Surface and Volume Properties
Accessible surface: 579.328	Positive charged surface: 365.912	Negative charged surface: 213.416	Volume: 321.25
Hydrophobic surface: 434.272	Hydrophilic surface: 145.056

Pharmacophoric Properties
Hydrogen bond donors: 2	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.