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MMsINC code: MMs01718263

Type: Neutral
Formula: C₂₀H₂₈N₄O₃+2

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)C[NH+]1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C20H26N4O3/c1-26-17-7-6-16(13-18(17)27-2)14-22-20(25)15-23-9-11-24(12-10-23)19-5-3-4-8-21-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,22,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.047 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -2.40459	SlogP: -0.1944	Reactive groups: 0

Topological Properties
Globularity: 0.0275838	Sterimol/B1: 2.07339	Sterimol/B2: 2.47684	Sterimol/B3: 4.55089
Sterimol/B4: 7.32036	Sterimol/L: 21.9541

Surface and Volume Properties
Accessible surface: 699.453	Positive charged surface: 571.455	Negative charged surface: 127.998	Volume: 375.625
Hydrophobic surface: 562.5	Hydrophilic surface: 136.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01718265
ENAMINE-ZINC07002218