MMsINC Database Search


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MMsINC code: MMs03551164

Type: Neutral
Formula: C₂₀H₂₃N₄O₃+

SMILES:

O(C)c1cc(ccc1OC)\C=N\NC(=O)CC[n+]1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H22N4O3/c1-14-22-16-6-4-5-7-17(16)24(14)11-10-20(25)23-21-13-15-8-9-18(26-2)19(12-15)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,25)/p+1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.677 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -3.82888	SlogP: 2.58782	Reactive groups: 0

Topological Properties
Globularity: 0.0671866	Sterimol/B1: 2.13367	Sterimol/B2: 2.90437	Sterimol/B3: 6.43812
Sterimol/B4: 7.65022	Sterimol/L: 20.5399

Surface and Volume Properties
Accessible surface: 680.665	Positive charged surface: 492.347	Negative charged surface: 188.318	Volume: 358.875
Hydrophobic surface: 528.428	Hydrophilic surface: 152.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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: no related molecules available.