MMsINC Database Search


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MMsINC code: MMs03351241

Type: Neutral
Formula: C₁₉H₁₉N₄O₂+

SMILES:

O(C(=O)C1C([n+]2c3c([nH]c2NC1=C)cccc3)c1ccncc1)CC

InChI:

InChI=1/C19H18N4O2/c1-3-25-18(24)16-12(2)21-19-22-14-6-4-5-7-15(14)23(19)17(16)13-8-10-20-11-9-13/h4-11,16-17H,2-3H2,1H3,(H,21,22)/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6924 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -3.78464	SlogP: 2.6538	Reactive groups: 1

Topological Properties
Globularity: 0.251715	Sterimol/B1: 3.39637	Sterimol/B2: 4.47218	Sterimol/B3: 5.11843
Sterimol/B4: 6.86934	Sterimol/L: 13.9082

Surface and Volume Properties
Accessible surface: 572.019	Positive charged surface: 408.1	Negative charged surface: 163.919	Volume: 320.125
Hydrophobic surface: 421.466	Hydrophilic surface: 150.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 2

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.