MMsINC Database Search


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MMsINC code: MMs00448852

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC1CCC(CC1)C(=O)N

InChI:

InChI=1/C15H20N2O3/c16-14(18)12-6-8-13(9-7-12)17-15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,16,18)(H,17,19)/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8715 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.59879	SlogP: 2.2233	Reactive groups: 0

Topological Properties
Globularity: 0.0383039	Sterimol/B1: 2.52234	Sterimol/B2: 3.64675	Sterimol/B3: 3.99977
Sterimol/B4: 4.14668	Sterimol/L: 18.2261

Surface and Volume Properties
Accessible surface: 538.533	Positive charged surface: 358.109	Negative charged surface: 180.424	Volume: 271.125
Hydrophobic surface: 379.885	Hydrophilic surface: 158.648

Pharmacophoric Properties
Hydrogen bond donors: 2	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.