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MMsINC code: MMs00571251

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O=C1N(Cc2ccccc2)C(=O)CC1[NH+]1CCC(CC1)c1ccncc1

InChI:

InChI=1/C21H23N3O2/c25-20-14-19(21(26)24(20)15-16-4-2-1-3-5-16)23-12-8-18(9-13-23)17-6-10-22-11-7-17/h1-7,10-11,18-19H,8-9,12-15H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2836 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -2.71476	SlogP: 1.438	Reactive groups: 0

Topological Properties
Globularity: 0.141747	Sterimol/B1: 2.44452	Sterimol/B2: 3.51517	Sterimol/B3: 4.26844
Sterimol/B4: 9.00128	Sterimol/L: 14.7811

Surface and Volume Properties
Accessible surface: 584.9	Positive charged surface: 415.628	Negative charged surface: 169.272	Volume: 351
Hydrophobic surface: 483.985	Hydrophilic surface: 100.915

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00571250
CHEMBLOCK-ZINC04707968