MMsINC Database Search


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MMsINC code: MMs02008258

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1NC(=O)C(C)(C)C)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C18H20N4O2/c1-18(2,3)16(23)20-13-10-12(6-7-15(13)24-4)14-11-22-9-5-8-19-17(22)21-14/h5-11H,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9458 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.32342	SlogP: 3.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0351081	Sterimol/B1: 2.07079	Sterimol/B2: 2.56007	Sterimol/B3: 4.13726
Sterimol/B4: 9.47411	Sterimol/L: 16.58

Surface and Volume Properties
Accessible surface: 589.109	Positive charged surface: 398.755	Negative charged surface: 190.354	Volume: 316.75
Hydrophobic surface: 420.948	Hydrophilic surface: 168.161

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.