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MMsINC code: MMs03563042

Type: Ionized
Formula: C₂₃H₂₈N₄O₂+2

SMILES:

O1CC[NH+](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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3066 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -5.1734	SlogP: 1.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0989983	Sterimol/B1: 2.16317	Sterimol/B2: 3.26253	Sterimol/B3: 4.14529
Sterimol/B4: 12.1684	Sterimol/L: 17.1644

Surface and Volume Properties
Accessible surface: 708.424	Positive charged surface: 558.59	Negative charged surface: 149.834	Volume: 396.375
Hydrophobic surface: 594.649	Hydrophilic surface: 113.775

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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:

MMs03563041
PUBCHEM-ZINC06145836