MMsINC Database Search


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MMsINC code: MMs01547297

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(CC)C)c1ccccc1C(=O)N

InChI:

InChI=1/C19H22N2O3/c1-3-13(2)14-8-10-15(11-9-14)21-18(22)12-24-17-7-5-4-6-16(17)19(20)23/h4-11,13H,3,12H2,1-2H3,(H2,20,23)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.086 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -5.70339	SlogP: 3.3165	Reactive groups: 0

Topological Properties
Globularity: 0.0225836	Sterimol/B1: 2.47428	Sterimol/B2: 4.0758	Sterimol/B3: 4.37032
Sterimol/B4: 5.70897	Sterimol/L: 19.3537

Surface and Volume Properties
Accessible surface: 612.65	Positive charged surface: 396.915	Negative charged surface: 215.734	Volume: 325.25
Hydrophobic surface: 431.996	Hydrophilic surface: 180.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.