MMsINC Database Search


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MMsINC code: MMs03258386

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O1CCN(CC1)C(=O)COc1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C19H18N2O3/c20-13-15-1-3-16(4-2-15)17-5-7-18(8-6-17)24-14-19(22)21-9-11-23-12-10-21/h1-8H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.751 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.57063	SlogP: 2.46288	Reactive groups: 0

Topological Properties
Globularity: 0.0133006	Sterimol/B1: 2.78752	Sterimol/B2: 2.93801	Sterimol/B3: 3.16745
Sterimol/B4: 6.32817	Sterimol/L: 20.6617

Surface and Volume Properties
Accessible surface: 585.465	Positive charged surface: 356.315	Negative charged surface: 218.08	Volume: 312.875
Hydrophobic surface: 453.252	Hydrophilic surface: 132.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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.