MMsINC Database Search


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MMsINC code: MMs01174353

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

o1cc(cc1)C(=O)N(Cc1ccccc1)CC(=O)NC(CC)C

InChI:

InChI=1/C18H22N2O3/c1-3-14(2)19-17(21)12-20(11-15-7-5-4-6-8-15)18(22)16-9-10-23-13-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3351 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.82033	SlogP: 3.1031	Reactive groups: 0

Topological Properties
Globularity: 0.0905032	Sterimol/B1: 2.78702	Sterimol/B2: 4.46779	Sterimol/B3: 5.21852
Sterimol/B4: 5.97911	Sterimol/L: 15.0658

Surface and Volume Properties
Accessible surface: 564.987	Positive charged surface: 322.149	Negative charged surface: 242.838	Volume: 316.25
Hydrophobic surface: 452.077	Hydrophilic surface: 112.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.