MMsINC Database Search


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MMsINC code: MMs03068191

Type: Ionized
Formula: C₂₂H₂₄NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)CC)C(CC)C

InChI:

InChI=1/C22H25NO2/c1-4-14(3)17-10-11-20-18(12-17)19(13-21(24)25)22(23-20)16-8-6-15(5-2)7-9-16/h6-12,14,23H,4-5,13H2,1-3H3,(H,24,25)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2977 kcal/mol

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -7.37	SlogP: 4.20314	Reactive groups: 0

Topological Properties
Globularity: 0.0440018	Sterimol/B1: 2.54806	Sterimol/B2: 4.03874	Sterimol/B3: 4.68429
Sterimol/B4: 6.02577	Sterimol/L: 19.3287

Surface and Volume Properties
Accessible surface: 627.236	Positive charged surface: 385.436	Negative charged surface: 236.955	Volume: 348.5
Hydrophobic surface: 469.275	Hydrophilic surface: 157.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03068190
PUBCHEM-ZINC03746062