MMsINC Database Search


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MMsINC code: MMs02820069

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(C(C)c1cnccc1C(C)c1[nH]c2c(c1)cccc2)C

InChI:

InChI=1/C18H20N2O/c1-12(15-8-9-19-11-16(15)13(2)21-3)18-10-14-6-4-5-7-17(14)20-18/h4-13,20H,1-3H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1352 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.01767	SlogP: 4.5176	Reactive groups: 0

Topological Properties
Globularity: 0.182822	Sterimol/B1: 2.2205	Sterimol/B2: 4.64765	Sterimol/B3: 5.47712
Sterimol/B4: 6.32066	Sterimol/L: 13.6716

Surface and Volume Properties
Accessible surface: 525.777	Positive charged surface: 360.326	Negative charged surface: 160.341	Volume: 293.125
Hydrophobic surface: 462.534	Hydrophilic surface: 63.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.