MMsINC Database Search


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MMsINC code: MMs03955600

Type: Neutral
Formula: C₁₉H₂₄N₄O₄

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NC(=O)CCC(=O)N(CC)CC

InChI:

InChI=1/C19H24N4O4/c1-4-23(5-2)18(25)9-8-17(24)21-19-20-11-14(22(19)3)13-6-7-15-16(10-13)27-12-26-15/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2905 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -3.52206	SlogP: 2.7621	Reactive groups: 0

Topological Properties
Globularity: 0.0160048	Sterimol/B1: 2.07933	Sterimol/B2: 2.53445	Sterimol/B3: 4.2191
Sterimol/B4: 6.62613	Sterimol/L: 21.8541

Surface and Volume Properties
Accessible surface: 664.522	Positive charged surface: 485.319	Negative charged surface: 179.203	Volume: 354.75
Hydrophobic surface: 466.927	Hydrophilic surface: 197.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.