MMsINC Database Search


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MMsINC code: MMs00829148

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2CCN)cc1

InChI:

InChI=1/C19H22N2O/c1-14-17(10-11-20)18-12-16(22-2)8-9-19(18)21(14)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1563 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.42685	SlogP: 3.77419	Reactive groups: 0

Topological Properties
Globularity: 0.105689	Sterimol/B1: 3.05349	Sterimol/B2: 3.26779	Sterimol/B3: 3.96748
Sterimol/B4: 9.39099	Sterimol/L: 13.0764

Surface and Volume Properties
Accessible surface: 557.789	Positive charged surface: 380.31	Negative charged surface: 172.484	Volume: 311.25
Hydrophobic surface: 466.182	Hydrophilic surface: 91.607

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

MMs00829149
CHEMDIV-ZINC00000998