MMsINC Database Search


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

MMsINC code: MMs00852781

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1NC(=O)Cc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C19H20N2O2/c1-13-8-9-18(23-3)16(10-13)20-19(22)11-14-12-21(2)17-7-5-4-6-15(14)17/h4-10,12H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6637 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.12455	SlogP: 4.03569	Reactive groups: 0

Topological Properties
Globularity: 0.117168	Sterimol/B1: 2.02364	Sterimol/B2: 3.23254	Sterimol/B3: 5.21601
Sterimol/B4: 8.3622	Sterimol/L: 15.0093

Surface and Volume Properties
Accessible surface: 588.002	Positive charged surface: 410.137	Negative charged surface: 174.303	Volume: 313.125
Hydrophobic surface: 538.116	Hydrophilic surface: 49.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.