MMsINC Database Search


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MMsINC code: MMs01080019

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(CCCC)c1ccccc1-c1c(C#N)c(nc(OC)c1C#N)N

InChI:

InChI=1/C18H18N4O2/c1-3-4-9-24-15-8-6-5-7-12(15)16-13(10-19)17(21)22-18(23-2)14(16)11-20/h5-8H,3-4,9H2,1-2H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3977 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.74334	SlogP: 3.26167	Reactive groups: 0

Topological Properties
Globularity: 0.220002	Sterimol/B1: 2.12563	Sterimol/B2: 5.30801	Sterimol/B3: 5.45601
Sterimol/B4: 9.60504	Sterimol/L: 14.1884

Surface and Volume Properties
Accessible surface: 601.951	Positive charged surface: 406.681	Negative charged surface: 195.02	Volume: 315.375
Hydrophobic surface: 375.05	Hydrophilic surface: 226.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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.