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MMsINC code: MMs03367859

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O1CC[NH+](CC1)CCc1nc(Nc2cc(C)c(cc2)C)c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-16-7-8-18(15-17(16)2)23-22-19-5-3-4-6-20(19)24-21(25-22)9-10-26-11-13-27-14-12-26/h3-8,15H,9-14H2,1-2H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4351 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -5.04567	SlogP: 2.44781	Reactive groups: 0

Topological Properties
Globularity: 0.0741285	Sterimol/B1: 2.2276	Sterimol/B2: 2.65221	Sterimol/B3: 4.85969
Sterimol/B4: 11.6146	Sterimol/L: 17.1489

Surface and Volume Properties
Accessible surface: 678.089	Positive charged surface: 477.435	Negative charged surface: 194.932	Volume: 378.125
Hydrophobic surface: 603.251	Hydrophilic surface: 74.838

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:

MMs03367858
PUBCHEM-ZINC05739940