MMsINC Database Search


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MMsINC code: MMs00406743

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(CC(=O)Nc1cc2ncn(c2cc1)CC)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c1-2-20-12-18-15-10-13(8-9-16(15)20)19-17(21)11-22-14-6-4-3-5-7-14/h3-10,12H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9953 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.07261	SlogP: 3.3401	Reactive groups: 0

Topological Properties
Globularity: 0.0224086	Sterimol/B1: 2.05341	Sterimol/B2: 3.95769	Sterimol/B3: 4.26336
Sterimol/B4: 4.30539	Sterimol/L: 19.1818

Surface and Volume Properties
Accessible surface: 560.772	Positive charged surface: 358.362	Negative charged surface: 202.41	Volume: 290.25
Hydrophobic surface: 455.921	Hydrophilic surface: 104.851

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.