MMsINC Database Search


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MMsINC code: MMs02642939

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

OC(Cn1c2c(nc1Cc1ccccc1)cccc2)CO

InChI:

InChI=1/C17H18N2O2/c20-12-14(21)11-19-16-9-5-4-8-15(16)18-17(19)10-13-6-2-1-3-7-13/h1-9,14,20-21H,10-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3357 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.92826	SlogP: 2.24667	Reactive groups: 0

Topological Properties
Globularity: 0.139729	Sterimol/B1: 2.52207	Sterimol/B2: 4.97266	Sterimol/B3: 5.81466
Sterimol/B4: 6.92374	Sterimol/L: 12.905

Surface and Volume Properties
Accessible surface: 521.734	Positive charged surface: 319.777	Negative charged surface: 201.957	Volume: 282.625
Hydrophobic surface: 417.299	Hydrophilic surface: 104.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.