MMsINC Database Search


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MMsINC code: MMs02670817

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(C)c1cc2c(nc(-n3ncc4CCCCc34)cc2C)cc1

InChI:

InChI=1/C18H19N3O/c1-12-9-18(20-16-8-7-14(22-2)10-15(12)16)21-17-6-4-3-5-13(17)11-19-21/h7-11H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6648 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.0517	SlogP: 3.61626	Reactive groups: 0

Topological Properties
Globularity: 0.0259768	Sterimol/B1: 2.19609	Sterimol/B2: 2.7895	Sterimol/B3: 3.19842
Sterimol/B4: 7.96979	Sterimol/L: 16.1346

Surface and Volume Properties
Accessible surface: 532.033	Positive charged surface: 392.91	Negative charged surface: 133.813	Volume: 291.375
Hydrophobic surface: 484.241	Hydrophilic surface: 47.792

Pharmacophoric Properties
Hydrogen bond donors: 0	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.