MMsINC Database Search


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MMsINC code: MMs00084995

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(=O)C1CCN(CC1)CCC(=O)Nc1ccccc1)CC

InChI:

InChI=1/C17H24N2O3/c1-2-22-17(21)14-8-11-19(12-9-14)13-10-16(20)18-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7095 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.41102	SlogP: 2.2903	Reactive groups: 0

Topological Properties
Globularity: 0.0322418	Sterimol/B1: 2.41463	Sterimol/B2: 2.69673	Sterimol/B3: 3.9554
Sterimol/B4: 6.00271	Sterimol/L: 20.6928

Surface and Volume Properties
Accessible surface: 605.495	Positive charged surface: 437.339	Negative charged surface: 168.155	Volume: 305.875
Hydrophobic surface: 504.762	Hydrophilic surface: 100.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00084996
ASINEX-ZINC00176360