MMsINC Database Search


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MMsINC code: MMs00169755

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(CC(=O)N1CCC(CC1)C(=O)N)c1cc(cc(C)c1C)C

InChI:

InChI=1/C17H24N2O3/c1-11-8-12(2)13(3)15(9-11)22-10-16(20)19-6-4-14(5-7-19)17(18)21/h8-9,14H,4-7,10H2,1-3H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2134 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.19757	SlogP: 1.71456	Reactive groups: 0

Topological Properties
Globularity: 0.0359363	Sterimol/B1: 1.969	Sterimol/B2: 3.13636	Sterimol/B3: 3.68739
Sterimol/B4: 7.72125	Sterimol/L: 16.7809

Surface and Volume Properties
Accessible surface: 576.767	Positive charged surface: 398.421	Negative charged surface: 178.347	Volume: 306.5
Hydrophobic surface: 441.754	Hydrophilic surface: 135.013

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: no related molecules available.