MMsINC Database Search


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MMsINC code: MMs03070245

Type: Ionized
Formula: C₁₉H₁₈NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)CC)c(ccc2)C

InChI:

InChI=1/C19H19NO2/c1-3-13-7-9-14(10-8-13)19-16(11-17(21)22)15-6-4-5-12(2)18(15)20-19/h4-10,20H,3,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1939 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -5.51089	SlogP: 2.99806	Reactive groups: 0

Topological Properties
Globularity: 0.0502323	Sterimol/B1: 2.55845	Sterimol/B2: 3.96294	Sterimol/B3: 4.0463
Sterimol/B4: 6.99592	Sterimol/L: 16.0141

Surface and Volume Properties
Accessible surface: 541.533	Positive charged surface: 307.715	Negative charged surface: 229.116	Volume: 296.5
Hydrophobic surface: 433.573	Hydrophilic surface: 107.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03070244
PUBCHEM-ZINC03752480