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MMsINC code: MMs00099970

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H18N2O/c1-21-13-8-6-12(7-9-13)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-9,17,19-20H,10-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5554 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.57035	SlogP: 3.50707	Reactive groups: 0

Topological Properties
Globularity: 0.128529	Sterimol/B1: 2.07082	Sterimol/B2: 3.96972	Sterimol/B3: 5.48303
Sterimol/B4: 6.91583	Sterimol/L: 15.1267

Surface and Volume Properties
Accessible surface: 526.16	Positive charged surface: 363.708	Negative charged surface: 156.637	Volume: 280.625
Hydrophobic surface: 479.341	Hydrophilic surface: 46.819

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00099971
ASINEX-ZINC00252417