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MMsINC code: MMs00755481

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\NCC(C)c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-13(14-7-3-2-4-8-14)11-19-12-16-15-9-5-6-10-17(15)20-18(16)21/h2-10,12-13,19H,11H2,1H3,(H,20,21)/b16-12-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0252 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.78961	SlogP: 3.3729	Reactive groups: 0

Topological Properties
Globularity: 0.0425402	Sterimol/B1: 2.33715	Sterimol/B2: 2.73292	Sterimol/B3: 4.87223
Sterimol/B4: 6.11652	Sterimol/L: 17.597

Surface and Volume Properties
Accessible surface: 543.58	Positive charged surface: 321.467	Negative charged surface: 222.113	Volume: 286.5
Hydrophobic surface: 447.788	Hydrophilic surface: 95.792

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

MMs00755482
CHEMBRIDGE-ZINC03877174