MMsINC Database Search


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MMsINC code: MMs01510348

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1C

InChI:

InChI=1/C21H24N2O3/c1-16-9-3-6-12-19(16)26-15-20(24)22-18-11-5-4-10-17(18)21(25)23-13-7-2-8-14-23/h3-6,9-12H,2,7-8,13-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.257 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.38645	SlogP: 3.63862	Reactive groups: 0

Topological Properties
Globularity: 0.0403994	Sterimol/B1: 3.71865	Sterimol/B2: 3.89338	Sterimol/B3: 4.87108
Sterimol/B4: 6.75613	Sterimol/L: 17.1527

Surface and Volume Properties
Accessible surface: 637.951	Positive charged surface: 419.672	Negative charged surface: 218.279	Volume: 349.125
Hydrophobic surface: 577.199	Hydrophilic surface: 60.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.