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MMsINC code: MMs03199319

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O(CC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C23H25N3O2/c1-3-28-18-8-6-7-17(15-18)22-16-20(19-9-4-5-10-21(19)24-22)23(27)26-13-11-25(2)12-14-26/h4-10,15-16H,3,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.003 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -4.80867	SlogP: 2.271	Reactive groups: 0

Topological Properties
Globularity: 0.053034	Sterimol/B1: 3.68742	Sterimol/B2: 5.00064	Sterimol/B3: 5.73347
Sterimol/B4: 6.5719	Sterimol/L: 19.8008

Surface and Volume Properties
Accessible surface: 688.644	Positive charged surface: 483.275	Negative charged surface: 196.167	Volume: 383.25
Hydrophobic surface: 567.467	Hydrophilic surface: 121.177

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03199318
PUBCHEM-ZINC05094781