MMsINC Database Search


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MMsINC code: MMs02102312

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

OC(C([NH+]1CCCCC1)c1ccc(cc1)C)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H27NO2/c1-16-6-10-18(11-7-16)20(23-14-4-3-5-15-23)22(25)21(24)19-12-8-17(2)9-13-19/h6-13,20,22,25H,3-5,14-15H2,1-2H3/p+1/t20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8502 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.83064	SlogP: 2.75264	Reactive groups: 0

Topological Properties
Globularity: 0.149879	Sterimol/B1: 1.97467	Sterimol/B2: 3.47719	Sterimol/B3: 4.50928
Sterimol/B4: 11.1614	Sterimol/L: 15.0434

Surface and Volume Properties
Accessible surface: 612.674	Positive charged surface: 421.867	Negative charged surface: 190.806	Volume: 360.625
Hydrophobic surface: 549.764	Hydrophilic surface: 62.91

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

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:

MMs02102311
KEYORGANICS-ZINC01394791