MMsINC Database Search


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MMsINC code: MMs01059906

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCc1ccccc1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.095 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.28389	SlogP: 4.74084	Reactive groups: 0

Topological Properties
Globularity: 0.0408387	Sterimol/B1: 2.50131	Sterimol/B2: 2.87728	Sterimol/B3: 4.50307
Sterimol/B4: 7.69469	Sterimol/L: 17.2005

Surface and Volume Properties
Accessible surface: 593.713	Positive charged surface: 357.173	Negative charged surface: 231.319	Volume: 323.25
Hydrophobic surface: 520.164	Hydrophilic surface: 73.549

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.