MMsINC Database Search


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MMsINC code: MMs00998565

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H17N3O2/c1-11(12-5-3-2-4-6-12)19-17(22)13-7-8-14-15(9-13)20-16(21)10-18-14/h2-9,11,18H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7229 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.77351	SlogP: 2.6371	Reactive groups: 0

Topological Properties
Globularity: 0.0480146	Sterimol/B1: 2.21533	Sterimol/B2: 2.29557	Sterimol/B3: 4.93225
Sterimol/B4: 6.328	Sterimol/L: 16.6179

Surface and Volume Properties
Accessible surface: 540.823	Positive charged surface: 326.229	Negative charged surface: 214.594	Volume: 284.125
Hydrophobic surface: 375.578	Hydrophilic surface: 165.245

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.