MMsINC Database Search


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MMsINC code: MMs01121005

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(\N=C\1/c2c([nH]c(C)c2CC)CCC/1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2/c1-4-15-13(3)20-16-6-5-7-17(18(15)16)21-23-19(22)14-10-8-12(2)9-11-14/h8-11,20H,4-7H2,1-3H3/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6833 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.30772	SlogP: 4.09128	Reactive groups: 0

Topological Properties
Globularity: 0.027002	Sterimol/B1: 2.08731	Sterimol/B2: 2.48764	Sterimol/B3: 4.09867
Sterimol/B4: 8.37313	Sterimol/L: 17.6234

Surface and Volume Properties
Accessible surface: 586.248	Positive charged surface: 390.747	Negative charged surface: 195.502	Volume: 316.75
Hydrophobic surface: 489.736	Hydrophilic surface: 96.512

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

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Ions/Tautomers related molecules: no related molecules available.