MMsINC Database Search


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MMsINC code: MMs00275189

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(C)c1ccccc1CNCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N2O/c1-20-17-9-5-2-6-13(17)10-18-11-14-12-19-16-8-4-3-7-15(14)16/h2-9,12,18-19H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0729 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.23356	SlogP: 3.9991	Reactive groups: 0

Topological Properties
Globularity: 0.102555	Sterimol/B1: 2.51715	Sterimol/B2: 2.55572	Sterimol/B3: 4.48778
Sterimol/B4: 7.47315	Sterimol/L: 14.2521

Surface and Volume Properties
Accessible surface: 539.82	Positive charged surface: 355.172	Negative charged surface: 179.722	Volume: 275.75
Hydrophobic surface: 468.082	Hydrophilic surface: 71.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00275190
ASINEX-ZINC02573307