MMsINC Database Search


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MMsINC code: MMs00136031

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C15H20N2O3/c1-2-20-13-5-3-12(4-6-13)15(19)17-9-7-11(8-10-17)14(16)18/h3-6,11H,2,7-10H2,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9491 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.39003	SlogP: 1.4228	Reactive groups: 0

Topological Properties
Globularity: 0.05783	Sterimol/B1: 2.7849	Sterimol/B2: 3.34387	Sterimol/B3: 3.6041
Sterimol/B4: 5.97012	Sterimol/L: 16.7103

Surface and Volume Properties
Accessible surface: 519.283	Positive charged surface: 361.104	Negative charged surface: 158.179	Volume: 269.25
Hydrophobic surface: 358.878	Hydrophilic surface: 160.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.