MMsINC Database Search


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MMsINC code: MMs00588461

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC(CNc1ccccc1C)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C20H24N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h4-11,17,21,23H,12-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7882 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.59138	SlogP: 4.30596	Reactive groups: 0

Topological Properties
Globularity: 0.0966091	Sterimol/B1: 1.99967	Sterimol/B2: 5.17091	Sterimol/B3: 5.29697
Sterimol/B4: 6.54004	Sterimol/L: 16.7877

Surface and Volume Properties
Accessible surface: 593.091	Positive charged surface: 357.25	Negative charged surface: 230.271	Volume: 327.5
Hydrophobic surface: 555.707	Hydrophilic surface: 37.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.