MMsINC Database Search


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MMsINC code: MMs00420069

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

o1cccc1C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H20N2O3/c1-13-4-6-15(7-5-13)19-17(21)14-8-10-20(11-9-14)18(22)16-3-2-12-23-16/h2-7,12,14H,8-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8063 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.9558	SlogP: 3.07892	Reactive groups: 0

Topological Properties
Globularity: 0.0689827	Sterimol/B1: 2.99971	Sterimol/B2: 4.04296	Sterimol/B3: 4.78238
Sterimol/B4: 5.52445	Sterimol/L: 17.8536

Surface and Volume Properties
Accessible surface: 575.782	Positive charged surface: 357.624	Negative charged surface: 218.158	Volume: 303.375
Hydrophobic surface: 507.006	Hydrophilic surface: 68.776

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