MMsINC Database Search


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MMsINC code: MMs02816808

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O1N(CC=C(C)C1c1ccc(OC)cc1)c1ncccc1

InChI:

InChI=1/C17H18N2O2/c1-13-10-12-19(16-5-3-4-11-18-16)21-17(13)14-6-8-15(20-2)9-7-14/h3-11,17H,12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.558 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.87292	SlogP: 3.6249	Reactive groups: 1

Topological Properties
Globularity: 0.118727	Sterimol/B1: 2.27049	Sterimol/B2: 3.26345	Sterimol/B3: 4.08763
Sterimol/B4: 7.85765	Sterimol/L: 15.2667

Surface and Volume Properties
Accessible surface: 532.142	Positive charged surface: 374.337	Negative charged surface: 157.805	Volume: 281.875
Hydrophobic surface: 484.151	Hydrophilic surface: 47.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.