MMsINC Database Search


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MMsINC code: MMs02850480

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OC(=O)C(NCc1ccccc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C18H20N2O3/c21-17(20-13-15-9-5-2-6-10-15)11-16(18(22)23)19-12-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7144 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.94361	SlogP: 2.4687	Reactive groups: 0

Topological Properties
Globularity: 0.0558589	Sterimol/B1: 2.51473	Sterimol/B2: 3.2215	Sterimol/B3: 3.69225
Sterimol/B4: 9.40803	Sterimol/L: 17.2682

Surface and Volume Properties
Accessible surface: 597.862	Positive charged surface: 360.871	Negative charged surface: 236.991	Volume: 309.5
Hydrophobic surface: 461.235	Hydrophilic surface: 136.627

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.