MMsINC Database Search


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MMsINC code: MMs00928150

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)NCc1cccnc1)CC

InChI:

InChI=1/C18H20N2O3/c1-2-23-18(22)16(11-14-7-4-3-5-8-14)17(21)20-13-15-9-6-10-19-12-15/h3-10,12,16H,2,11,13H2,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6817 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.5941	SlogP: 2.38617	Reactive groups: 0

Topological Properties
Globularity: 0.101967	Sterimol/B1: 2.48947	Sterimol/B2: 3.50325	Sterimol/B3: 4.17034
Sterimol/B4: 8.16957	Sterimol/L: 16.5321

Surface and Volume Properties
Accessible surface: 594.107	Positive charged surface: 394.599	Negative charged surface: 199.508	Volume: 312
Hydrophobic surface: 493.452	Hydrophilic surface: 100.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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.