MMsINC Database Search


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MMsINC code: MMs03870602

Type: Neutral
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(NCCC[n+]1cc[nH]c1)c1ccc(-n2c(ccc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.61 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -2.78883	SlogP: 2.79624	Reactive groups: 0

Topological Properties
Globularity: 0.0524112	Sterimol/B1: 2.47298	Sterimol/B2: 2.53513	Sterimol/B3: 5.19422
Sterimol/B4: 6.74568	Sterimol/L: 18.9718

Surface and Volume Properties
Accessible surface: 628.64	Positive charged surface: 464.152	Negative charged surface: 164.488	Volume: 332.5
Hydrophobic surface: 472.564	Hydrophilic surface: 156.076

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