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MMsINC code: MMs01194290

Type: Neutral
Formula: C₂₂H₂₇N₄O₃+

SMILES:

O(C)c1ccccc1NC(=O)N(Cc1[nH+]ccn1Cc1ccccc1)CCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7757 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.35668	SlogP: 3.5724	Reactive groups: 0

Topological Properties
Globularity: 0.148779	Sterimol/B1: 2.26907	Sterimol/B2: 4.40796	Sterimol/B3: 5.67386
Sterimol/B4: 9.40856	Sterimol/L: 16.2457

Surface and Volume Properties
Accessible surface: 677.194	Positive charged surface: 529.642	Negative charged surface: 147.551	Volume: 398.75
Hydrophobic surface: 594.191	Hydrophilic surface: 83.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01194291
COMGENEX-ZINC06723572