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MMsINC code: MMs02523815

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O(C)c1cc(N2CC[NH+](CC2)CC=2NC(=O)c3c(N=2)cccc3)ccc1

InChI:

InChI=1/C20H22N4O2/c1-26-16-6-4-5-15(13-16)24-11-9-23(10-12-24)14-19-21-18-8-3-2-7-17(18)20(25)22-19/h2-8,13H,9-12,14H2,1H3,(H,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.391 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -3.98592	SlogP: 0.8737	Reactive groups: 0

Topological Properties
Globularity: 0.0895966	Sterimol/B1: 2.53924	Sterimol/B2: 3.28305	Sterimol/B3: 5.36652
Sterimol/B4: 6.42864	Sterimol/L: 18.5588

Surface and Volume Properties
Accessible surface: 629.523	Positive charged surface: 452.778	Negative charged surface: 176.745	Volume: 349
Hydrophobic surface: 513.293	Hydrophilic surface: 116.23

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

search links for this molecule:

Parent related molecule:

MMs02523814
NIH-ZINC02463744