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MMsINC code: MMs01285125

Type: Ionized
Formula: C₂₂H₃₂N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccccc1C(C)(C)C

InChI:

InChI=1/C22H31N3O2/c1-22(2,3)19-8-4-5-9-20(19)27-17-18(26)16-24-12-14-25(15-13-24)21-10-6-7-11-23-21/h4-11,18,26H,12-17H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.427 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -3.73606	SlogP: 1.5239	Reactive groups: 0

Topological Properties
Globularity: 0.0442195	Sterimol/B1: 2.53098	Sterimol/B2: 3.68868	Sterimol/B3: 3.90584
Sterimol/B4: 7.63841	Sterimol/L: 20.2597

Surface and Volume Properties
Accessible surface: 674.568	Positive charged surface: 499.185	Negative charged surface: 175.383	Volume: 392.625
Hydrophobic surface: 566.135	Hydrophilic surface: 108.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01285124
ENAMINE-ZINC02674806