MMsINC Database Search


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MMsINC code: MMs00845727

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)CC

InChI:

InChI=1/C17H19NO2/c1-3-5-13-6-11-16(18-12-13)14-7-9-15(10-8-14)17(19)20-4-2/h6-12H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8731 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.42177	SlogP: 3.87777	Reactive groups: 0

Topological Properties
Globularity: 0.016028	Sterimol/B1: 2.48319	Sterimol/B2: 3.29507	Sterimol/B3: 3.35411
Sterimol/B4: 4.65036	Sterimol/L: 19.5095

Surface and Volume Properties
Accessible surface: 556.792	Positive charged surface: 364.135	Negative charged surface: 187.066	Volume: 279.125
Hydrophobic surface: 459.182	Hydrophilic surface: 97.61

Pharmacophoric Properties
Hydrogen bond donors: 0	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.