MMsINC Database Search


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MMsINC code: MMs01725556

Type: Ionized
Formula: C₂₂H₃₀NO₂+

SMILES:

O(C(Cc1ccccc1)(C(C[NH+](C)C)C)c1ccccc1)C(=O)CC

InChI:

InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5311 kcal/mol

Physical Properties
Molecular Weight: 340.487 g/mol	logS: -4.08215	SlogP: 3.16987	Reactive groups: 1

Topological Properties
Globularity: 0.382266	Sterimol/B1: 2.45577	Sterimol/B2: 4.40697	Sterimol/B3: 5.28965
Sterimol/B4: 9.89275	Sterimol/L: 13.8973

Surface and Volume Properties
Accessible surface: 596.721	Positive charged surface: 424.149	Negative charged surface: 172.572	Volume: 375.75
Hydrophobic surface: 515.715	Hydrophilic surface: 81.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01725555
FDA-ZINC01530769