MMsINC Database Search


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MMsINC code: MMs02306394

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CC=C)c1c(cc(cc1C(=O)N)CCC)CCC

InChI:

InChI=1/C16H23NO2/c1-4-7-12-10-13(8-5-2)15(19-9-6-3)14(11-12)16(17)18/h6,10-11H,3-5,7-9H2,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.17 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -4.87888	SlogP: 3.25524	Reactive groups: 0

Topological Properties
Globularity: 0.0743536	Sterimol/B1: 3.15516	Sterimol/B2: 3.232	Sterimol/B3: 5.09149
Sterimol/B4: 6.89608	Sterimol/L: 15.451

Surface and Volume Properties
Accessible surface: 537.289	Positive charged surface: 368.903	Negative charged surface: 168.386	Volume: 283.625
Hydrophobic surface: 349.273	Hydrophilic surface: 188.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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.