MMsINC Database Search


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MMsINC code: MMs03029890

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(C(=O)CCC(CC(NC)C)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C22H29NO2/c1-4-25-21(24)15-16-22(17-18(2)23-3,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,23H,4,15-17H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.866 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.05192	SlogP: 4.314	Reactive groups: 1

Topological Properties
Globularity: 0.277954	Sterimol/B1: 4.83251	Sterimol/B2: 4.97433	Sterimol/B3: 6.00808
Sterimol/B4: 6.96248	Sterimol/L: 15.7826

Surface and Volume Properties
Accessible surface: 621.482	Positive charged surface: 422.542	Negative charged surface: 198.94	Volume: 363.375
Hydrophobic surface: 535.946	Hydrophilic surface: 85.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.