MMsINC Database Search


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MMsINC code: MMs02096789

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc2c(ncnc2Nc2cc(ccc2C)C)cc1OC

InChI:

InChI=1/C18H19N3O2/c1-11-5-6-12(2)14(7-11)21-18-13-8-16(22-3)17(23-4)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)=103.764 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.80115	SlogP: 4.00744	Reactive groups: 0

Topological Properties
Globularity: 0.0289923	Sterimol/B1: 2.25535	Sterimol/B2: 2.89231	Sterimol/B3: 3.66894
Sterimol/B4: 7.92397	Sterimol/L: 16.3401

Surface and Volume Properties
Accessible surface: 562.955	Positive charged surface: 408.021	Negative charged surface: 149.373	Volume: 302.25
Hydrophobic surface: 482.079	Hydrophilic surface: 80.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.