MMsINC Database Search


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MMsINC code: MMs00031097

Type: Ionized
Formula: C₂₂H₃₅N₂O₃+

SMILES:

O(C)c1cc(c2c(CC(CC2)C(C(=O)N2CC[NH+](CC2)CCO)C)c1C)C

InChI:

InChI=1/C22H34N2O3/c1-15-13-21(27-4)17(3)20-14-18(5-6-19(15)20)16(2)22(26)24-9-7-23(8-10-24)11-12-25/h13,16,18,25H,5-12,14H2,1-4H3/p+1/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1291 kcal/mol

Physical Properties
Molecular Weight: 375.533 g/mol	logS: -3.47707	SlogP: 0.77238	Reactive groups: 0

Topological Properties
Globularity: 0.0602156	Sterimol/B1: 3.25989	Sterimol/B2: 4.5089	Sterimol/B3: 4.96133
Sterimol/B4: 7.60411	Sterimol/L: 17.6643

Surface and Volume Properties
Accessible surface: 660.875	Positive charged surface: 538.279	Negative charged surface: 122.596	Volume: 395
Hydrophobic surface: 555.608	Hydrophilic surface: 105.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00031096
ANALYTICONDISCOVERY-ZINC04222623