MMsINC Database Search


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MMsINC code: MMs00097723

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-13-18-16-9-5-6-10-17(16)19(13)11-14(20)12-21-15-7-3-2-4-8-15/h2-10,14,20H,11-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3583 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.33306	SlogP: 3.05102	Reactive groups: 0

Topological Properties
Globularity: 0.062249	Sterimol/B1: 2.29121	Sterimol/B2: 3.75745	Sterimol/B3: 3.89305
Sterimol/B4: 8.08165	Sterimol/L: 16.8446

Surface and Volume Properties
Accessible surface: 539.663	Positive charged surface: 317.715	Negative charged surface: 221.947	Volume: 283.25
Hydrophobic surface: 476.074	Hydrophilic surface: 63.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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.