MMsINC Database Search


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MMsINC code: MMs01368986

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H25NO3/c1-17-6-5-9-20(14-17)22(25)26-16-21(24)23-12-10-19(11-13-23)15-18-7-3-2-4-8-18/h2-9,14,19H,10-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2822 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -5.07864	SlogP: 3.63309	Reactive groups: 0

Topological Properties
Globularity: 0.0243979	Sterimol/B1: 3.15434	Sterimol/B2: 3.44849	Sterimol/B3: 3.47061
Sterimol/B4: 6.95961	Sterimol/L: 20.3228

Surface and Volume Properties
Accessible surface: 650.976	Positive charged surface: 413.084	Negative charged surface: 237.892	Volume: 358.75
Hydrophobic surface: 579.079	Hydrophilic surface: 71.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.