MMsINC Database Search


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MMsINC code: MMs00898716

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCc1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C18H19N3O3/c1-12-5-4-8-21-11-14(20-17(12)21)10-19-18(22)13-6-7-15(23-2)16(9-13)24-3/h4-9,11H,10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6321 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.80038	SlogP: 2.9843	Reactive groups: 0

Topological Properties
Globularity: 0.0695757	Sterimol/B1: 2.0387	Sterimol/B2: 4.65591	Sterimol/B3: 5.361
Sterimol/B4: 6.73066	Sterimol/L: 17.3096

Surface and Volume Properties
Accessible surface: 611.97	Positive charged surface: 418.635	Negative charged surface: 193.335	Volume: 315.125
Hydrophobic surface: 517.371	Hydrophilic surface: 94.599

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.