MMsINC Database Search


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MMsINC code: MMs03882320

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

OCC(NC(=O)Cc1ccccc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C17H24N2O3/c20-13-15(17(22)19-10-6-1-2-7-11-19)18-16(21)12-14-8-4-3-5-9-14/h3-5,8-9,15,20H,1-2,6-7,10-13H2,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5202 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.41244	SlogP: 1.10877	Reactive groups: 0

Topological Properties
Globularity: 0.0962439	Sterimol/B1: 3.41304	Sterimol/B2: 3.44391	Sterimol/B3: 4.38494
Sterimol/B4: 6.78215	Sterimol/L: 15.9761

Surface and Volume Properties
Accessible surface: 569.245	Positive charged surface: 400.931	Negative charged surface: 168.314	Volume: 304.5
Hydrophobic surface: 469.747	Hydrophilic surface: 99.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.