MMsINC Database Search


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MMsINC code: MMs00450919

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)C1(N)CCCCC1)Cc1ccccc1)C

InChI:

InChI=1/C17H24N2O3/c1-22-15(20)14(12-13-8-4-2-5-9-13)19-16(21)17(18)10-6-3-7-11-17/h2,4-5,8-9,14H,3,6-7,10-12,18H2,1H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.294 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.16315	SlogP: 1.54847	Reactive groups: 0

Topological Properties
Globularity: 0.121761	Sterimol/B1: 1.969	Sterimol/B2: 3.38705	Sterimol/B3: 3.58345
Sterimol/B4: 11.012	Sterimol/L: 13.1306

Surface and Volume Properties
Accessible surface: 558.102	Positive charged surface: 394.798	Negative charged surface: 163.303	Volume: 307.125
Hydrophobic surface: 484.031	Hydrophilic surface: 74.071

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.