MMsINC Database Search


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MMsINC code: MMs00068342

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(N)C(Cc1ccccc1)C1=NC(Cc2c1cccc2)(C)C

InChI:

InChI=1/C20H22N2O/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)17(19(21)23)12-14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H2,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9106 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.48726	SlogP: 3.15454	Reactive groups: 0

Topological Properties
Globularity: 0.279468	Sterimol/B1: 2.44336	Sterimol/B2: 3.47914	Sterimol/B3: 5.75329
Sterimol/B4: 7.99485	Sterimol/L: 12.8318

Surface and Volume Properties
Accessible surface: 524.15	Positive charged surface: 318.958	Negative charged surface: 205.192	Volume: 315.625
Hydrophobic surface: 412.938	Hydrophilic surface: 111.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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.