MMsINC Database Search


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MMsINC code: MMs02119159

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(Cc1cc(OC)ccc1)c1cc2c(nc1C)cccc2

InChI:

InChI=1/C18H17NO2/c1-13-18(11-15-7-3-4-9-17(15)19-13)21-12-14-6-5-8-16(10-14)20-2/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8272 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.15547	SlogP: 4.39722	Reactive groups: 0

Topological Properties
Globularity: 0.0632245	Sterimol/B1: 2.25271	Sterimol/B2: 3.98955	Sterimol/B3: 4.20219
Sterimol/B4: 7.26645	Sterimol/L: 17.2293

Surface and Volume Properties
Accessible surface: 546.933	Positive charged surface: 349.594	Negative charged surface: 191.747	Volume: 281
Hydrophobic surface: 514.68	Hydrophilic surface: 32.253

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

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.