MMsINC Database Search


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MMsINC code: MMs00132942

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(C(=O)Nc1nc(ccc1)C)C#N

InChI:

InChI=1/C17H17N3O2/c1-12-4-3-5-16(19-12)20-17(21)14(11-18)10-13-6-8-15(22-2)9-7-13/h3-9,14H,10H2,1-2H3,(H,19,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3057 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.96708	SlogP: 2.71957	Reactive groups: 0

Topological Properties
Globularity: 0.0444496	Sterimol/B1: 2.1924	Sterimol/B2: 3.10602	Sterimol/B3: 4.56926
Sterimol/B4: 6.41045	Sterimol/L: 18.4966

Surface and Volume Properties
Accessible surface: 565.229	Positive charged surface: 359.428	Negative charged surface: 205.801	Volume: 289.125
Hydrophobic surface: 450.742	Hydrophilic surface: 114.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.