MMsINC Database Search


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MMsINC code: MMs03438905

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)CC(C)C

InChI:

InChI=1/C19H22N2O2/c1-15(2)12-19(22)21-20-13-16-8-10-18(11-9-16)23-14-17-6-4-3-5-7-17/h3-11,13,15H,12,14H2,1-2H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7765 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.8281	SlogP: 4.0282	Reactive groups: 0

Topological Properties
Globularity: 0.0247122	Sterimol/B1: 2.41217	Sterimol/B2: 2.74304	Sterimol/B3: 4.46488
Sterimol/B4: 6.92986	Sterimol/L: 21.6146

Surface and Volume Properties
Accessible surface: 630.56	Positive charged surface: 402.65	Negative charged surface: 227.91	Volume: 324.375
Hydrophobic surface: 509.284	Hydrophilic surface: 121.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.