MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01612697

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC(=O)N(CC)CC)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C19H20N2O2/c1-3-21(4-2)19(22)14-23-18-11-9-17(10-12-18)16-7-5-15(13-20)6-8-16/h5-12H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7489 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.93357	SlogP: 3.47248	Reactive groups: 0

Topological Properties
Globularity: 0.0227886	Sterimol/B1: 2.18975	Sterimol/B2: 3.56307	Sterimol/B3: 4.31413
Sterimol/B4: 5.73667	Sterimol/L: 20.3422

Surface and Volume Properties
Accessible surface: 594.189	Positive charged surface: 335.742	Negative charged surface: 245.973	Volume: 314
Hydrophobic surface: 435.569	Hydrophilic surface: 158.62

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.