MMsINC Database Search


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MMsINC code: MMs00459239

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

OC=1c2c3n(c4c(c3ccc2)cccc4)C(=O)C=1CCC

InChI:

InChI=1/C18H15NO2/c1-2-6-14-17(20)13-9-5-8-12-11-7-3-4-10-15(11)19(16(12)13)18(14)21/h3-5,7-10,20H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1817 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -5.15247	SlogP: 4.5175	Reactive groups: 0

Topological Properties
Globularity: 0.029657	Sterimol/B1: 2.44646	Sterimol/B2: 3.27477	Sterimol/B3: 4.15957
Sterimol/B4: 7.25664	Sterimol/L: 14.2171

Surface and Volume Properties
Accessible surface: 490.254	Positive charged surface: 276.637	Negative charged surface: 202.304	Volume: 268.25
Hydrophobic surface: 408.037	Hydrophilic surface: 82.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.