MMsINC Database Search


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MMsINC code: MMs02108596

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C(=O)c1cc(C#N)c(nc1-c1ccccc1)N(C)C)CC

InChI:

InChI=1/C17H17N3O2/c1-4-22-17(21)14-10-13(11-18)16(20(2)3)19-15(14)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.852 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.82046	SlogP: 2.86298	Reactive groups: 0

Topological Properties
Globularity: 0.0939373	Sterimol/B1: 3.33864	Sterimol/B2: 3.80444	Sterimol/B3: 3.95021
Sterimol/B4: 9.35988	Sterimol/L: 14.3859

Surface and Volume Properties
Accessible surface: 565.422	Positive charged surface: 390.196	Negative charged surface: 173.282	Volume: 293.75
Hydrophobic surface: 450.316	Hydrophilic surface: 115.106

Pharmacophoric Properties
Hydrogen bond donors: 0	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.