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MMsINC code: MMs00971535

Type: Ionized
Formula: C₂₀H₂₇N₄O₂+

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCC[NH+](CC)CC)cccc2)C

InChI:

InChI=1/C20H26N4O2/c1-5-24(6-2)12-11-21-19(25)17-13-15-18(22(17)3)14-9-7-8-10-16(14)23(4)20(15)26/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2844 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.16276	SlogP: 1.2958	Reactive groups: 0

Topological Properties
Globularity: 0.040491	Sterimol/B1: 2.55575	Sterimol/B2: 2.94863	Sterimol/B3: 4.44537
Sterimol/B4: 7.02828	Sterimol/L: 18.2738

Surface and Volume Properties
Accessible surface: 648.423	Positive charged surface: 469.967	Negative charged surface: 178.456	Volume: 363.75
Hydrophobic surface: 501.25	Hydrophilic surface: 147.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00971534
CHEMDIV-ZINC04938698