MMsINC Database Search


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MMsINC code: MMs02797457

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)Cn1c2nc(C)c(NC(=O)C)cc2nc1C

InChI:

InChI=1/C18H20N4O2/c1-11-16(21-13(3)23)9-17-18(19-11)22(12(2)20-17)10-14-5-7-15(24-4)8-6-14/h5-9H,10H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5875 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -4.01092	SlogP: 3.32984	Reactive groups: 0

Topological Properties
Globularity: 0.0796277	Sterimol/B1: 2.47942	Sterimol/B2: 2.89611	Sterimol/B3: 4.90255
Sterimol/B4: 8.37158	Sterimol/L: 16.5214

Surface and Volume Properties
Accessible surface: 581.692	Positive charged surface: 398.759	Negative charged surface: 182.933	Volume: 316.25
Hydrophobic surface: 489.01	Hydrophilic surface: 92.682

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.