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MMsINC code: MMs03575978

Type: Neutral
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O1CCN(CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)c1ccc(OC)cc1)cc2)C

InChI:

InChI=1/C22H26N4O3/c1-25-20-8-5-17(23-22(27)16-3-6-18(28-2)7-4-16)15-19(20)24-21(25)9-10-26-11-13-29-14-12-26/h3-8,15H,9-14H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.52 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.75079	SlogP: 2.48717	Reactive groups: 0

Topological Properties
Globularity: 0.0294833	Sterimol/B1: 2.25464	Sterimol/B2: 2.53306	Sterimol/B3: 4.81611
Sterimol/B4: 7.08868	Sterimol/L: 22.7353

Surface and Volume Properties
Accessible surface: 702.48	Positive charged surface: 543	Negative charged surface: 159.481	Volume: 386.125
Hydrophobic surface: 579.232	Hydrophilic surface: 123.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs03575979
PUBCHEM-ZINC06166969