MMsINC Database Search


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MMsINC code: MMs03070677

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

OC(=O)Cc1c2c([nH]c1-c1ccc(cc1C)C)cc(cc2C)C

InChI:

InChI=1/C20H21NO2/c1-11-5-6-15(13(3)7-11)20-16(10-18(22)23)19-14(4)8-12(2)9-17(19)21-20/h5-9,21H,10H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.761 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.99651	SlogP: 4.69565	Reactive groups: 0

Topological Properties
Globularity: 0.112704	Sterimol/B1: 3.65475	Sterimol/B2: 3.7544	Sterimol/B3: 4.61496
Sterimol/B4: 6.41645	Sterimol/L: 15.7974

Surface and Volume Properties
Accessible surface: 560.506	Positive charged surface: 338.773	Negative charged surface: 218.664	Volume: 314.875
Hydrophobic surface: 460.823	Hydrophilic surface: 99.683

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03070678
PUBCHEM-ZINC03755099