MMsINC Database Search


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MMsINC code: MMs02703697

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)=170.726 kcal/mol

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

Topological Properties
Globularity: 0.0705126	Sterimol/B1: 2.52292	Sterimol/B2: 4.26462	Sterimol/B3: 4.36191
Sterimol/B4: 8.22821	Sterimol/L: 15.7943

Surface and Volume Properties
Accessible surface: 617.152	Positive charged surface: 406.464	Negative charged surface: 210.688	Volume: 332.25
Hydrophobic surface: 449.177	Hydrophilic surface: 167.975

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.