MMsINC Database Search


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MMsINC code: MMs00704140

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O1CCCC1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H23N3O3/c1-13-4-6-14(7-5-13)18-17(22)20-10-8-19(9-11-20)16(21)15-3-2-12-23-15/h4-7,15H,2-3,8-12H2,1H3,(H,18,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5815 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.70656	SlogP: 1.85012	Reactive groups: 0

Topological Properties
Globularity: 0.0290156	Sterimol/B1: 3.00726	Sterimol/B2: 3.44404	Sterimol/B3: 3.54698
Sterimol/B4: 5.34448	Sterimol/L: 18.9324

Surface and Volume Properties
Accessible surface: 576.581	Positive charged surface: 414.157	Negative charged surface: 162.424	Volume: 308.875
Hydrophobic surface: 494.557	Hydrophilic surface: 82.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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.