MMsINC Database Search


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MMsINC code: MMs01075734

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=C(\C(=O)Nc1ccc(O)cc1)/C#N

InChI:

InChI=1/C20H19N3O3/c21-14-16(20(25)22-17-3-7-19(24)8-4-17)13-15-1-5-18(6-2-15)23-9-11-26-12-10-23/h1-8,13,24H,9-12H2,(H,22,25)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.476 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -4.10459	SlogP: 2.77448	Reactive groups: 0

Topological Properties
Globularity: 0.0293883	Sterimol/B1: 3.32115	Sterimol/B2: 3.36038	Sterimol/B3: 3.53525
Sterimol/B4: 4.80193	Sterimol/L: 20.3119

Surface and Volume Properties
Accessible surface: 615.222	Positive charged surface: 390.837	Negative charged surface: 224.385	Volume: 331.375
Hydrophobic surface: 446.06	Hydrophilic surface: 169.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.