MMsINC Database Search


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MMsINC code: MMs01461975

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC)c1ccccc1NC(=O)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-3-24-18-12-8-7-11-16(18)21-19(23)13-17(20-14(2)22)15-9-5-4-6-10-15/h4-12,17H,3,13H2,1-2H3,(H,20,22)(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2551 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.79431	SlogP: 3.3868	Reactive groups: 0

Topological Properties
Globularity: 0.11649	Sterimol/B1: 2.1476	Sterimol/B2: 3.57614	Sterimol/B3: 5.28066
Sterimol/B4: 8.15829	Sterimol/L: 15.7868

Surface and Volume Properties
Accessible surface: 619.993	Positive charged surface: 397.953	Negative charged surface: 222.04	Volume: 326.125
Hydrophobic surface: 525.26	Hydrophilic surface: 94.733

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.