MMsINC Database Search


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MMsINC code: MMs00243088

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(NC1CCCCC1)c1ccc(NC(=O)c2ncc(nc2)C)cc1

InChI:

InChI=1/C19H22N4O2/c1-13-11-21-17(12-20-13)19(25)23-16-9-7-14(8-10-16)18(24)22-15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5989 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.92217	SlogP: 3.09982	Reactive groups: 0

Topological Properties
Globularity: 0.0197024	Sterimol/B1: 2.86306	Sterimol/B2: 3.24153	Sterimol/B3: 3.41224
Sterimol/B4: 5.17385	Sterimol/L: 21.3006

Surface and Volume Properties
Accessible surface: 623.355	Positive charged surface: 445.689	Negative charged surface: 177.666	Volume: 329.25
Hydrophobic surface: 517.804	Hydrophilic surface: 105.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.