MMsINC Database Search


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MMsINC code: MMs03067481

Type: Ionized
Formula: C₂₁H₂₂NO₂-

SMILES:

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

InChI:

InChI=1/C21H23NO2/c1-4-14-8-10-15(11-9-14)20-18(12-19(23)24)17-7-5-6-16(13(2)3)21(17)22-20/h5-11,13,22H,4,12H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.073 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -6.54133	SlogP: 3.81304	Reactive groups: 0

Topological Properties
Globularity: 0.0689498	Sterimol/B1: 3.18619	Sterimol/B2: 3.30252	Sterimol/B3: 4.0806
Sterimol/B4: 8.54139	Sterimol/L: 15.596

Surface and Volume Properties
Accessible surface: 593.014	Positive charged surface: 355.211	Negative charged surface: 233.096	Volume: 333.875
Hydrophobic surface: 447.714	Hydrophilic surface: 145.3

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:

MMs03067480
PUBCHEM-ZINC03742582