MMsINC Database Search


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MMsINC code: MMs00414945

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C19H24N4O2/c1-13-12-14(2)21-19(20-13)23-10-8-15(9-11-23)18(24)22-16-6-4-5-7-17(16)25-3/h4-7,12,15H,8-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3298 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.79934	SlogP: 2.95714	Reactive groups: 0

Topological Properties
Globularity: 0.0248093	Sterimol/B1: 2.51299	Sterimol/B2: 2.57398	Sterimol/B3: 4.02314
Sterimol/B4: 7.15565	Sterimol/L: 18.3995

Surface and Volume Properties
Accessible surface: 628.088	Positive charged surface: 467.56	Negative charged surface: 160.528	Volume: 336.75
Hydrophobic surface: 565.82	Hydrophilic surface: 62.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.