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MMsINC code: MMs01061926

Type: Ionized
Formula: C₂₀H₂₇N₆O+

SMILES:

O=C(NCC[NH+](Cc1ccccc1)C)CCC=1C(=Nn2c(nnc2)C=1C)C

InChI:

InChI=1/C20H26N6O/c1-15-18(16(2)24-26-14-22-23-20(15)26)9-10-19(27)21-11-12-25(3)13-17-7-5-4-6-8-17/h4-8,14H,9-13H2,1-3H3,(H,21,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9835 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -2.48718	SlogP: 1.1669	Reactive groups: 0

Topological Properties
Globularity: 0.0724801	Sterimol/B1: 2.30618	Sterimol/B2: 3.97013	Sterimol/B3: 4.88306
Sterimol/B4: 6.89049	Sterimol/L: 20.9804

Surface and Volume Properties
Accessible surface: 682.503	Positive charged surface: 467.641	Negative charged surface: 214.862	Volume: 376
Hydrophobic surface: 535.42	Hydrophilic surface: 147.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01061925
CHEMDIV-ZINC06917631