MMsINC Database Search


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MMsINC code: MMs00170619

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(NCc1ccccc1)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C19H24N4O/c1-14-12-15(2)22-19(21-14)23-10-8-17(9-11-23)18(24)20-13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3947 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.693	SlogP: 2.89264	Reactive groups: 0

Topological Properties
Globularity: 0.0462767	Sterimol/B1: 2.8455	Sterimol/B2: 2.87489	Sterimol/B3: 4.57742
Sterimol/B4: 6.92475	Sterimol/L: 18.3428

Surface and Volume Properties
Accessible surface: 624.367	Positive charged surface: 437.061	Negative charged surface: 187.306	Volume: 330.625
Hydrophobic surface: 556.398	Hydrophilic surface: 67.969

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