MMsINC Database Search


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MMsINC code: MMs01749725

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5189 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.66568	SlogP: 2.89257	Reactive groups: 0

Topological Properties
Globularity: 0.0235023	Sterimol/B1: 1.99396	Sterimol/B2: 3.75321	Sterimol/B3: 4.78752
Sterimol/B4: 5.25329	Sterimol/L: 18.6445

Surface and Volume Properties
Accessible surface: 572.595	Positive charged surface: 390.242	Negative charged surface: 182.353	Volume: 308.75
Hydrophobic surface: 416.087	Hydrophilic surface: 156.508

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.