MMsINC Database Search


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MMsINC code: MMs01349105

Type: Neutral
Formula: C₁₈H₂₄N₄O₄

SMILES:

O=C1N(C)C(=O)N(Cc2ccccc2)C(N)=C1C(=O)CNCCCOC

InChI:

InChI=1/C18H24N4O4/c1-21-17(24)15(14(23)11-20-9-6-10-26-2)16(19)22(18(21)25)12-13-7-4-3-5-8-13/h3-5,7-8,20H,6,9-12,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5183 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -2.46738	SlogP: 0.7125	Reactive groups: 1

Topological Properties
Globularity: 0.0455426	Sterimol/B1: 2.15231	Sterimol/B2: 3.52291	Sterimol/B3: 4.25855
Sterimol/B4: 9.06374	Sterimol/L: 19.9541

Surface and Volume Properties
Accessible surface: 637.455	Positive charged surface: 486.649	Negative charged surface: 150.805	Volume: 345.125
Hydrophobic surface: 495.023	Hydrophilic surface: 142.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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.