MMsINC Database Search


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MMsINC code: MMs03177471

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C(N1CCCCC1)CNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H23N3O3/c21-15(11-14-7-3-1-4-8-14)18-12-16(22)19-13-17(23)20-9-5-2-6-10-20/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3935 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.58578	SlogP: 0.47397	Reactive groups: 0

Topological Properties
Globularity: 0.0299323	Sterimol/B1: 3.15986	Sterimol/B2: 3.57901	Sterimol/B3: 3.87221
Sterimol/B4: 4.62575	Sterimol/L: 20.604

Surface and Volume Properties
Accessible surface: 616.237	Positive charged surface: 434.734	Negative charged surface: 181.503	Volume: 312.625
Hydrophobic surface: 482.459	Hydrophilic surface: 133.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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.