MMsINC Database Search


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MMsINC code: MMs01625493

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O=C1N(CCC(=O)NCc2ccc(cc2)C)C(=O)C2C1CC=CC2

InChI:

InChI=1/C19H22N2O3/c1-13-6-8-14(9-7-13)12-20-17(22)10-11-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9506 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -2.42104	SlogP: 2.21892	Reactive groups: 0

Topological Properties
Globularity: 0.059205	Sterimol/B1: 2.27335	Sterimol/B2: 3.66285	Sterimol/B3: 4.48216
Sterimol/B4: 6.35136	Sterimol/L: 19.3746

Surface and Volume Properties
Accessible surface: 614.262	Positive charged surface: 390.413	Negative charged surface: 223.848	Volume: 322.625
Hydrophobic surface: 461.071	Hydrophilic surface: 153.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.