MMsINC Database Search


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MMsINC code: MMs00264167

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)C(CC)CC

InChI:

InChI=1/C17H24N2O2/c1-4-12(5-2)17(20)18-9-8-13-11-19-16-10-14(21-3)6-7-15(13)16/h6-7,10-12,19H,4-5,8-9H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8578 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.3741	SlogP: 3.27137	Reactive groups: 0

Topological Properties
Globularity: 0.0388351	Sterimol/B1: 2.43988	Sterimol/B2: 3.23842	Sterimol/B3: 3.2972
Sterimol/B4: 7.15996	Sterimol/L: 17.4197

Surface and Volume Properties
Accessible surface: 581.999	Positive charged surface: 414.025	Negative charged surface: 163.355	Volume: 302.5
Hydrophobic surface: 447.739	Hydrophilic surface: 134.26

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