MMsINC Database Search


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MMsINC code: MMs01738103

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1ccccc1CCN1C=Nc2c([nH]c3c2cc(OC)cc3)C1=O

InChI:

InChI=1/C20H19N3O3/c1-25-14-7-8-16-15(11-14)18-19(22-16)20(24)23(12-21-18)10-9-13-5-3-4-6-17(13)26-2/h3-8,11-12,22H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2899 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.35469	SlogP: 3.54337	Reactive groups: 0

Topological Properties
Globularity: 0.0127161	Sterimol/B1: 2.39757	Sterimol/B2: 3.20229	Sterimol/B3: 3.85949
Sterimol/B4: 5.74376	Sterimol/L: 20.0909

Surface and Volume Properties
Accessible surface: 617.335	Positive charged surface: 426.886	Negative charged surface: 183.939	Volume: 331.875
Hydrophobic surface: 511.835	Hydrophilic surface: 105.5

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.