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MMsINC code: MMs01673125

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O=C(C[NH+]1CCC(CC1)C(=O)N)c1c2c(n(C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C23H25N3O2/c1-25-19-10-6-5-9-18(19)21(22(25)16-7-3-2-4-8-16)20(27)15-26-13-11-17(12-14-26)23(24)28/h2-10,17H,11-15H2,1H3,(H2,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8146 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -4.7298	SlogP: 2.1674	Reactive groups: 0

Topological Properties
Globularity: 0.0781204	Sterimol/B1: 2.91737	Sterimol/B2: 4.41625	Sterimol/B3: 6.53979
Sterimol/B4: 7.38394	Sterimol/L: 16.3299

Surface and Volume Properties
Accessible surface: 653.66	Positive charged surface: 446.936	Negative charged surface: 201.842	Volume: 381.625
Hydrophobic surface: 514.801	Hydrophilic surface: 138.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01673124
ENAMINE-ZINC06553493