MMsINC Database Search


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MMsINC code: MMs03253709

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C(=O)c1ccccc1)C(n1nnc2c1cccc2)C(C)(C)C

InChI:

InChI=1/C18H19N3O2/c1-18(2,3)17(23-16(22)13-9-5-4-6-10-13)21-15-12-8-7-11-14(15)19-20-21/h4-12,17H,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7952 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.03999	SlogP: 3.9285	Reactive groups: 0

Topological Properties
Globularity: 0.153116	Sterimol/B1: 2.77049	Sterimol/B2: 3.95452	Sterimol/B3: 3.9917
Sterimol/B4: 6.63848	Sterimol/L: 15.7306

Surface and Volume Properties
Accessible surface: 544.651	Positive charged surface: 288.576	Negative charged surface: 256.076	Volume: 304.875
Hydrophobic surface: 427.796	Hydrophilic surface: 116.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.