MMsINC Database Search


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MMsINC code: MMs02334450

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C)c1cc2c(cc1OC)c(ncc2-c1ccccc1)C

InChI:

InChI=1/C18H17NO2/c1-12-14-9-17(20-2)18(21-3)10-15(14)16(11-19-12)13-7-5-4-6-8-13/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.516 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.84515	SlogP: 4.22742	Reactive groups: 0

Topological Properties
Globularity: 0.0484954	Sterimol/B1: 2.47991	Sterimol/B2: 2.93696	Sterimol/B3: 3.14702
Sterimol/B4: 9.14487	Sterimol/L: 14.4259

Surface and Volume Properties
Accessible surface: 513.76	Positive charged surface: 364.063	Negative charged surface: 136.259	Volume: 281.25
Hydrophobic surface: 484.489	Hydrophilic surface: 29.271

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.