MMsINC Database Search


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MMsINC code: MMs02008197

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)C(C)(C)C

InChI:

InChI=1/C18H20N4O/c1-12-6-7-13(10-14(12)20-16(23)18(2,3)4)15-11-22-9-5-8-19-17(22)21-15/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)=88.1024 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -4.43351	SlogP: 4.02972	Reactive groups: 0

Topological Properties
Globularity: 0.0346448	Sterimol/B1: 2.4416	Sterimol/B2: 3.39158	Sterimol/B3: 3.39719
Sterimol/B4: 8.38632	Sterimol/L: 16.4896

Surface and Volume Properties
Accessible surface: 572.711	Positive charged surface: 353.849	Negative charged surface: 218.862	Volume: 310
Hydrophobic surface: 410.44	Hydrophilic surface: 162.271

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.