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MMsINC code: MMs00270554

Type: Ionized
Formula: C₂₀H₂₅N₄O₂+

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H24N4O2/c1-4-24-17-8-6-5-7-15(17)16-13-14(9-10-18(16)24)22-20(26)19(25)21-11-12-23(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,21,25)(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9584 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -3.99084	SlogP: 1.28	Reactive groups: 0

Topological Properties
Globularity: 0.0194787	Sterimol/B1: 2.36295	Sterimol/B2: 2.38133	Sterimol/B3: 4.41191
Sterimol/B4: 8.20974	Sterimol/L: 19.6076

Surface and Volume Properties
Accessible surface: 661.089	Positive charged surface: 462.399	Negative charged surface: 186.812	Volume: 359.625
Hydrophobic surface: 486.06	Hydrophilic surface: 175.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00270553
ASINEX-ZINC02380058