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MMsINC code: MMs01948547

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CC[NH+](CC1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.262 kcal/mol

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

Topological Properties
Globularity: 0.0821166	Sterimol/B1: 2.27442	Sterimol/B2: 2.52469	Sterimol/B3: 6.77618
Sterimol/B4: 9.36305	Sterimol/L: 18.4939

Surface and Volume Properties
Accessible surface: 670.106	Positive charged surface: 472.907	Negative charged surface: 189.779	Volume: 383
Hydrophobic surface: 567.176	Hydrophilic surface: 102.93

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:

MMs01948546
IBS-ZINC05451799