MMsINC Database Search


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MMsINC code: MMs02096778

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc2c(ncnc2Nc2ccc(OC)cc2C)cc1OC

InChI:

InChI=1/C18H19N3O3/c1-11-7-12(22-2)5-6-14(11)21-18-13-8-16(23-3)17(24-4)9-15(13)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.039 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.37761	SlogP: 3.70762	Reactive groups: 0

Topological Properties
Globularity: 0.0221293	Sterimol/B1: 2.19989	Sterimol/B2: 2.7846	Sterimol/B3: 3.75515
Sterimol/B4: 8.0302	Sterimol/L: 18.2025

Surface and Volume Properties
Accessible surface: 581.508	Positive charged surface: 444.935	Negative charged surface: 131.019	Volume: 310.75
Hydrophobic surface: 488.518	Hydrophilic surface: 92.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.