MMsINC Database Search


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MMsINC code: MMs03070658

Type: Ionized
Formula: C₂₁H₂₂NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1-c1ccc(cc1)C(C)C)cc(cc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9713 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -6.81348	SlogP: 3.86751	Reactive groups: 0

Topological Properties
Globularity: 0.0458875	Sterimol/B1: 2.49298	Sterimol/B2: 3.51801	Sterimol/B3: 3.55074
Sterimol/B4: 8.54179	Sterimol/L: 16.881

Surface and Volume Properties
Accessible surface: 594.464	Positive charged surface: 348.605	Negative charged surface: 240.63	Volume: 334
Hydrophobic surface: 468.564	Hydrophilic surface: 125.9

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:

MMs03070657
PUBCHEM-ZINC03755081