MMsINC Database Search


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MMsINC code: MMs02082631

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NCCCc2ccccc2)cc1

InChI:

InChI=1/C19H22N2O3/c1-2-24-17-12-10-16(11-13-17)21-19(23)18(22)20-14-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1155 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.16827	SlogP: 2.77277	Reactive groups: 0

Topological Properties
Globularity: 0.0236969	Sterimol/B1: 2.61322	Sterimol/B2: 3.6519	Sterimol/B3: 3.84972
Sterimol/B4: 5.67419	Sterimol/L: 22.3612

Surface and Volume Properties
Accessible surface: 647.054	Positive charged surface: 414.172	Negative charged surface: 232.882	Volume: 327.25
Hydrophobic surface: 515.898	Hydrophilic surface: 131.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.