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MMsINC code: MMs00714933

Type: Ionized
Formula: C₂₁H₂₄N₃O₃+

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C21H23N3O3/c1-15-6-7-20(27-15)19-14-17(16-4-2-3-5-18(16)23-19)21(25)22-8-9-24-10-12-26-13-11-24/h2-7,14H,8-13H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.761 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.56055	SlogP: 1.44812	Reactive groups: 0

Topological Properties
Globularity: 0.049278	Sterimol/B1: 2.24882	Sterimol/B2: 3.63337	Sterimol/B3: 3.9004
Sterimol/B4: 12.1473	Sterimol/L: 16.7728

Surface and Volume Properties
Accessible surface: 667.554	Positive charged surface: 466.301	Negative charged surface: 196.059	Volume: 363
Hydrophobic surface: 568.733	Hydrophilic surface: 98.821

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

MMs00714932
CHEMBRIDGE-ZINC02746746