MMsINC Database Search


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MMsINC code: MMs02660899

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

OC(C(O)c1ccccc1)(C)c1nc2c(n1C)cccc2

InChI:

InChI=1/C17H18N2O2/c1-17(21,15(20)12-8-4-3-5-9-12)16-18-13-10-6-7-11-14(13)19(16)2/h3-11,15,20-21H,1-2H3/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6304 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.194	SlogP: 3.2806	Reactive groups: 0

Topological Properties
Globularity: 0.0919387	Sterimol/B1: 2.5143	Sterimol/B2: 3.08489	Sterimol/B3: 4.60865
Sterimol/B4: 5.82626	Sterimol/L: 16.0322

Surface and Volume Properties
Accessible surface: 502.512	Positive charged surface: 302.758	Negative charged surface: 199.754	Volume: 278.375
Hydrophobic surface: 415.833	Hydrophilic surface: 86.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.