MMsINC Database Search


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MMsINC code: MMs03233074

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

Oc1ccc(cc1)\C=N\c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C17H17N3O/c1-2-11-20-16-6-4-3-5-15(16)19-17(20)18-12-13-7-9-14(21)10-8-13/h3-10,12,21H,2,11H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7465 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.3921	SlogP: 4.1689	Reactive groups: 0

Topological Properties
Globularity: 0.0220723	Sterimol/B1: 2.0373	Sterimol/B2: 2.42428	Sterimol/B3: 3.13861
Sterimol/B4: 9.27555	Sterimol/L: 16.4523

Surface and Volume Properties
Accessible surface: 544.34	Positive charged surface: 341.016	Negative charged surface: 203.324	Volume: 283.25
Hydrophobic surface: 423.927	Hydrophilic surface: 120.413

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.