MMsINC Database Search


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MMsINC code: MMs02029110

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCc1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C18H19N3O2/c1-13-4-3-11-21-12-15(20-17(13)21)9-10-19-18(22)14-5-7-16(23-2)8-6-14/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5426 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -2.81147	SlogP: 2.75177	Reactive groups: 0

Topological Properties
Globularity: 0.0261718	Sterimol/B1: 2.10926	Sterimol/B2: 2.49584	Sterimol/B3: 4.16746
Sterimol/B4: 6.39689	Sterimol/L: 19.9188

Surface and Volume Properties
Accessible surface: 601.849	Positive charged surface: 391.371	Negative charged surface: 210.478	Volume: 306.125
Hydrophobic surface: 521.522	Hydrophilic surface: 80.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.