MMsINC Database Search


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MMsINC code: MMs01664178

Type: Neutral
Formula: C₁₉H₂₄N₄O₄

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C1CCCC1)CCO

InChI:

InChI=1/C19H24N4O4/c20-16-15(22(10-11-24)18(26)14-8-4-5-9-14)17(25)21-19(27)23(16)12-13-6-2-1-3-7-13/h1-3,6-7,14,24H,4-5,8-12,20H2,(H,21,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4424 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -3.38997	SlogP: 1.1437	Reactive groups: 0

Topological Properties
Globularity: 0.211554	Sterimol/B1: 3.43025	Sterimol/B2: 4.53429	Sterimol/B3: 5.35315
Sterimol/B4: 6.422	Sterimol/L: 14.0191

Surface and Volume Properties
Accessible surface: 583.125	Positive charged surface: 408.845	Negative charged surface: 174.28	Volume: 347.125
Hydrophobic surface: 405.561	Hydrophilic surface: 177.564

Pharmacophoric Properties
Hydrogen bond donors: 3	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.