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MMsINC code: MMs00003412

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C17H18N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7747 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.21945	SlogP: 3.51447	Reactive groups: 0

Topological Properties
Globularity: 0.0579503	Sterimol/B1: 3.54635	Sterimol/B2: 3.74663	Sterimol/B3: 3.91945
Sterimol/B4: 6.73878	Sterimol/L: 15.3789

Surface and Volume Properties
Accessible surface: 540.017	Positive charged surface: 344.139	Negative charged surface: 191.599	Volume: 275.375
Hydrophobic surface: 416.139	Hydrophilic surface: 123.878

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

MMs00003413
ACROSORGANICS-ZINC00057128