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MMsINC code: MMs03563041

Type: Neutral
Formula: C₂₃H₂₇N₄O₂+

SMILES:

O1CCN(CC1)CCCn1c2[n+](cc1-c1ccc(OC)cc1)c1c([nH]2)cccc1

InChI:

InChI=1/C23H26N4O2/c1-28-19-9-7-18(8-10-19)22-17-27-21-6-3-2-5-20(21)24-23(27)26(22)12-4-11-25-13-15-29-16-14-25/h2-3,5-10,17H,4,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.306 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.19779	SlogP: 3.3724	Reactive groups: 0

Topological Properties
Globularity: 0.0633499	Sterimol/B1: 2.38956	Sterimol/B2: 3.51547	Sterimol/B3: 3.97965
Sterimol/B4: 13.4899	Sterimol/L: 16.9687

Surface and Volume Properties
Accessible surface: 687.87	Positive charged surface: 530.301	Negative charged surface: 157.568	Volume: 388.25
Hydrophobic surface: 583.95	Hydrophilic surface: 103.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs03563042
PUBCHEM-ZINC06145836