MMsINC Database Search


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MMsINC code: MMs01020318

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NC(C)C)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C18H20N4O/c1-11(2)19-18(23)15-10-12(3)20-17-16(15)13(4)21-22(17)14-8-6-5-7-9-14/h5-11H,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1478 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -4.79172	SlogP: 3.17554	Reactive groups: 0

Topological Properties
Globularity: 0.0343615	Sterimol/B1: 2.01071	Sterimol/B2: 3.13574	Sterimol/B3: 3.43615
Sterimol/B4: 9.06936	Sterimol/L: 17.2807

Surface and Volume Properties
Accessible surface: 571.799	Positive charged surface: 351.775	Negative charged surface: 214.087	Volume: 311.25
Hydrophobic surface: 486.689	Hydrophilic surface: 85.11

Pharmacophoric Properties
Hydrogen bond donors: 1	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.