MMsINC Database Search


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

MMsINC code: MMs01447048

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC(=O)NC(CCc1ccccc1)C)c1ccccc1C#N

InChI:

InChI=1/C19H20N2O2/c1-15(11-12-16-7-3-2-4-8-16)21-19(22)14-23-18-10-6-5-9-17(18)13-20/h2-10,15H,11-12,14H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6225 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.31711	SlogP: 3.07455	Reactive groups: 0

Topological Properties
Globularity: 0.0525811	Sterimol/B1: 2.19506	Sterimol/B2: 2.4871	Sterimol/B3: 5.52731
Sterimol/B4: 7.76147	Sterimol/L: 18.1316

Surface and Volume Properties
Accessible surface: 610.126	Positive charged surface: 358.027	Negative charged surface: 252.099	Volume: 316.75
Hydrophobic surface: 473.134	Hydrophilic surface: 136.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.