MMsINC Database Search


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MMsINC code: MMs03290678

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

OC(C)(c1cc(ccc1)C)c1n(Cc2ccccc2)c(nc1)C

InChI:

InChI=1/C20H22N2O/c1-15-8-7-11-18(12-15)20(3,23)19-13-21-16(2)22(19)14-17-9-5-4-6-10-17/h4-13,23H,14H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.732 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.13627	SlogP: 4.38194	Reactive groups: 0

Topological Properties
Globularity: 0.174615	Sterimol/B1: 2.13738	Sterimol/B2: 3.0324	Sterimol/B3: 6.20088
Sterimol/B4: 6.79186	Sterimol/L: 14.8642

Surface and Volume Properties
Accessible surface: 544.231	Positive charged surface: 331.804	Negative charged surface: 212.427	Volume: 317.75
Hydrophobic surface: 491.716	Hydrophilic surface: 52.515

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.