MMsINC Database Search


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MMsINC code: MMs01960725

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

OCCn1c2ncnc(Nc3cccc(C)c3C)c2c(C)c1C

InChI:

InChI=1/C18H22N4O/c1-11-6-5-7-15(12(11)2)21-17-16-13(3)14(4)22(8-9-23)18(16)20-10-19-17/h5-7,10,23H,8-9H2,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5972 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.546	SlogP: 3.66728	Reactive groups: 0

Topological Properties
Globularity: 0.0305576	Sterimol/B1: 2.83387	Sterimol/B2: 3.10898	Sterimol/B3: 4.28728
Sterimol/B4: 5.74997	Sterimol/L: 16.8675

Surface and Volume Properties
Accessible surface: 562.208	Positive charged surface: 382.821	Negative charged surface: 173.525	Volume: 312.375
Hydrophobic surface: 454.72	Hydrophilic surface: 107.488

Pharmacophoric Properties
Hydrogen bond donors: 2	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.