MMsINC Database Search


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MMsINC code: MMs03891199

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

O=C1NC(=O)N(CCCC)C(N)=C1N(CC)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C19H24N4O3/c1-3-5-13-23-17(20)16(18(25)21-19(23)26)22(4-2)15(24)12-11-14-9-7-6-8-10-14/h6-12H,3-5,13,20H2,1-2H3,(H,21,25,26)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4916 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -4.13044	SlogP: 2.028	Reactive groups: 0

Topological Properties
Globularity: 0.16331	Sterimol/B1: 2.86888	Sterimol/B2: 3.38589	Sterimol/B3: 6.13265
Sterimol/B4: 8.58375	Sterimol/L: 15.128

Surface and Volume Properties
Accessible surface: 610.111	Positive charged surface: 403.317	Negative charged surface: 206.794	Volume: 347.375
Hydrophobic surface: 430.397	Hydrophilic surface: 179.714

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.