MMsINC Database Search


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MMsINC code: MMs02436085

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(CC)C(=O)NCC(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H19NO2/c1-3-19-16(18)17-11-12(2)14-10-6-8-13-7-4-5-9-15(13)14/h4-10,12H,3,11H2,1-2H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.892 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -4.07616	SlogP: 3.6894	Reactive groups: 0

Topological Properties
Globularity: 0.0706265	Sterimol/B1: 3.10302	Sterimol/B2: 4.30415	Sterimol/B3: 4.53901
Sterimol/B4: 5.72806	Sterimol/L: 16.5613

Surface and Volume Properties
Accessible surface: 517.215	Positive charged surface: 324.33	Negative charged surface: 184.35	Volume: 265.75
Hydrophobic surface: 415.113	Hydrophilic surface: 102.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.