MMsINC Database Search


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MMsINC code: MMs03345574

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O(C)c1ccc(Nc2nc(nc3c2cccc3)CC[NH+](C)C)cc1

InChI:

InChI=1/C19H22N4O/c1-23(2)13-12-18-21-17-7-5-4-6-16(17)19(22-18)20-14-8-10-15(24-3)11-9-14/h4-11H,12-13H2,1-3H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6445 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -3.85673	SlogP: 2.06897	Reactive groups: 0

Topological Properties
Globularity: 0.0873213	Sterimol/B1: 2.55568	Sterimol/B2: 2.84876	Sterimol/B3: 4.61613
Sterimol/B4: 10.3678	Sterimol/L: 15.5396

Surface and Volume Properties
Accessible surface: 618.671	Positive charged surface: 462.229	Negative charged surface: 150.379	Volume: 333.625
Hydrophobic surface: 515.276	Hydrophilic surface: 103.395

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

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Parent related molecule:

MMs03345573
PUBCHEM-ZINC05680143