MMsINC Database Search


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MMsINC code: MMs01059882

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCc1ccccc1C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1123 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.4306	SlogP: 4.65916	Reactive groups: 0

Topological Properties
Globularity: 0.0572779	Sterimol/B1: 2.29395	Sterimol/B2: 4.31719	Sterimol/B3: 4.95213
Sterimol/B4: 6.15558	Sterimol/L: 17.2982

Surface and Volume Properties
Accessible surface: 587.246	Positive charged surface: 358.378	Negative charged surface: 224.045	Volume: 320.75
Hydrophobic surface: 537.406	Hydrophilic surface: 49.84

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.