MMsINC Database Search


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MMsINC code: MMs01035821

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NCCCC)cc3)CCCCC2

InChI:

InChI=1/C19H24N4O3/c1-2-3-10-20-17(24)18(25)21-13-8-9-15-14(12-13)19(26)23-11-6-4-5-7-16(23)22-15/h8-9,12H,2-7,10-11H2,1H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.418 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -4.14039	SlogP: 2.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0189883	Sterimol/B1: 2.72822	Sterimol/B2: 2.81294	Sterimol/B3: 3.51814
Sterimol/B4: 7.45599	Sterimol/L: 20.808

Surface and Volume Properties
Accessible surface: 643.984	Positive charged surface: 454.225	Negative charged surface: 189.758	Volume: 341
Hydrophobic surface: 473.011	Hydrophilic surface: 170.973

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.