MMsINC Database Search


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MMsINC code: MMs01988393

Type: Neutral
Formula: C₁₉H₂₃N₄O₂+

SMILES:

O(CCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(c1)C(C)C)CCO

InChI:

InChI=1/C19H22N4O2/c1-13(2)14-11-18(21-7-9-25-10-8-24)23-17-6-4-3-5-16(17)22-19(23)15(14)12-20/h3-6,11,13,24H,7-10H2,1-2H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1851 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.30149	SlogP: 2.32248	Reactive groups: 0

Topological Properties
Globularity: 0.0895615	Sterimol/B1: 2.39566	Sterimol/B2: 2.53674	Sterimol/B3: 5.27399
Sterimol/B4: 9.39047	Sterimol/L: 15.3425

Surface and Volume Properties
Accessible surface: 616.559	Positive charged surface: 430.414	Negative charged surface: 186.145	Volume: 334.25
Hydrophobic surface: 396.667	Hydrophilic surface: 219.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.