MMsINC Database Search


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MMsINC code: MMs03068251

Type: Ionized
Formula: C₂₂H₂₄NO₂-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1859 kcal/mol

Physical Properties
Molecular Weight: 334.439 g/mol	logS: -7.37	SlogP: 3.98714	Reactive groups: 0

Topological Properties
Globularity: 0.0440293	Sterimol/B1: 2.81509	Sterimol/B2: 4.1409	Sterimol/B3: 4.37399
Sterimol/B4: 5.98869	Sterimol/L: 18.6733

Surface and Volume Properties
Accessible surface: 610.495	Positive charged surface: 371.841	Negative charged surface: 234.385	Volume: 349.5
Hydrophobic surface: 449.527	Hydrophilic surface: 160.968

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:

MMs03068250
PUBCHEM-ZINC03746152