MMsINC Database Search


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MMsINC code: MMs01082627

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccccc1C)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H22N2O2/c1-14-8-6-7-11-17(14)21-19(23)18(22)20-15(2)12-13-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,20,22)(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9781 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.27836	SlogP: 3.07099	Reactive groups: 0

Topological Properties
Globularity: 0.0356473	Sterimol/B1: 2.68479	Sterimol/B2: 3.93856	Sterimol/B3: 4.25994
Sterimol/B4: 6.59415	Sterimol/L: 18.1342

Surface and Volume Properties
Accessible surface: 604.941	Positive charged surface: 361.484	Negative charged surface: 243.457	Volume: 318.875
Hydrophobic surface: 513.596	Hydrophilic surface: 91.345

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.