MMsINC Database Search


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MMsINC code: MMs02323306

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C(=O)CCc1n(C)c(cc1)-c1ccccc1)CCC

InChI:

InChI=1/C17H21NO2/c1-3-13-20-17(19)12-10-15-9-11-16(18(15)2)14-7-5-4-6-8-14/h4-9,11H,3,10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7118 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.12431	SlogP: 3.93707	Reactive groups: 1

Topological Properties
Globularity: 0.0328078	Sterimol/B1: 2.85195	Sterimol/B2: 3.69624	Sterimol/B3: 3.83632
Sterimol/B4: 5.38776	Sterimol/L: 18.8745

Surface and Volume Properties
Accessible surface: 565.517	Positive charged surface: 371.576	Negative charged surface: 193.941	Volume: 286.75
Hydrophobic surface: 488.429	Hydrophilic surface: 77.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.