MMsINC Database Search


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MMsINC code: MMs01564727

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(=O)c1ccccc1Cc1ccccc1)CC(=O)N1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9925 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -5.21894	SlogP: 3.69267	Reactive groups: 0

Topological Properties
Globularity: 0.0368016	Sterimol/B1: 2.63299	Sterimol/B2: 2.76522	Sterimol/B3: 4.50921
Sterimol/B4: 7.57583	Sterimol/L: 19.7515

Surface and Volume Properties
Accessible surface: 647.508	Positive charged surface: 430.958	Negative charged surface: 216.549	Volume: 355.375
Hydrophobic surface: 565.06	Hydrophilic surface: 82.448

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.