MMsINC Database Search


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MMsINC code: MMs01179074

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1ncccc1)C1CC1

InChI:

InChI=1/C18H18N2O3/c21-18(13-4-7-16-17(11-13)23-10-9-22-16)20(15-5-6-15)12-14-3-1-2-8-19-14/h1-4,7-8,11,15H,5-6,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.552 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -2.88968	SlogP: 2.924	Reactive groups: 0

Topological Properties
Globularity: 0.0562986	Sterimol/B1: 2.21891	Sterimol/B2: 2.66458	Sterimol/B3: 4.31577
Sterimol/B4: 8.25234	Sterimol/L: 15.312

Surface and Volume Properties
Accessible surface: 539.325	Positive charged surface: 374.731	Negative charged surface: 164.594	Volume: 298.875
Hydrophobic surface: 450.048	Hydrophilic surface: 89.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.