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MMsINC code: MMs01285123

Type: Ionized
Formula: C₂₂H₃₂N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H31N3O2/c1-22(2,3)18-7-9-20(10-8-18)27-17-19(26)16-24-12-14-25(15-13-24)21-6-4-5-11-23-21/h4-11,19,26H,12-17H2,1-3H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.058 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -4.04951	SlogP: 1.5239	Reactive groups: 0

Topological Properties
Globularity: 0.0236665	Sterimol/B1: 2.48761	Sterimol/B2: 3.05132	Sterimol/B3: 4.72973
Sterimol/B4: 4.77918	Sterimol/L: 22.8784

Surface and Volume Properties
Accessible surface: 703.45	Positive charged surface: 533.725	Negative charged surface: 169.725	Volume: 393.375
Hydrophobic surface: 580.312	Hydrophilic surface: 123.138

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:

MMs01285122
ENAMINE-ZINC02674800