MMsINC Database Search


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MMsINC code: MMs03450556

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O(C)c1cc2n(c3cc(ccc3c2cc1)C=1NCCN=1)C

InChI:

InChI=1/C17H17N3O/c1-20-15-9-11(17-18-7-8-19-17)3-5-13(15)14-6-4-12(21-2)10-16(14)20/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7441 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.85559	SlogP: 3.0491	Reactive groups: 0

Topological Properties
Globularity: 0.00938498	Sterimol/B1: 1.969	Sterimol/B2: 2.39589	Sterimol/B3: 2.51277
Sterimol/B4: 7.23374	Sterimol/L: 17.362

Surface and Volume Properties
Accessible surface: 523.41	Positive charged surface: 383.043	Negative charged surface: 128.971	Volume: 276
Hydrophobic surface: 456.835	Hydrophilic surface: 66.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.