MMsINC Database Search


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MMsINC code: MMs02629371

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1C(=O)NCc1ccccc1

InChI:

InChI=1/C17H24N2O3/c1-17(2,3)22-16(21)19-11-7-10-14(19)15(20)18-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5551 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.20842	SlogP: 2.9687	Reactive groups: 0

Topological Properties
Globularity: 0.0641713	Sterimol/B1: 2.17516	Sterimol/B2: 2.87739	Sterimol/B3: 4.90187
Sterimol/B4: 7.7557	Sterimol/L: 16.8582

Surface and Volume Properties
Accessible surface: 594.095	Positive charged surface: 405.969	Negative charged surface: 188.126	Volume: 310.5
Hydrophobic surface: 492.358	Hydrophilic surface: 101.737

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