MMsINC Database Search


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MMsINC code: MMs01717654

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)Cn1nnc2c1cccc2

InChI:

InChI=1/C18H20N4O/c1-18(2,3)13-8-10-14(11-9-13)19-17(23)12-22-16-7-5-4-6-15(16)20-21-22/h4-11H,12H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7727 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -5.06668	SlogP: 3.6339	Reactive groups: 0

Topological Properties
Globularity: 0.0835609	Sterimol/B1: 2.98875	Sterimol/B2: 3.64177	Sterimol/B3: 4.52825
Sterimol/B4: 5.62227	Sterimol/L: 16.647

Surface and Volume Properties
Accessible surface: 576.117	Positive charged surface: 331.734	Negative charged surface: 244.383	Volume: 305.875
Hydrophobic surface: 425.96	Hydrophilic surface: 150.157

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.