MMsINC Database Search


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MMsINC code: MMs03965085

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)CCC2CCCCC2)cc1

InChI:

InChI=1/C20H28N2O2/c1-24-17-8-9-19-18(13-17)16(14-22-19)11-12-21-20(23)10-7-15-5-3-2-4-6-15/h8-9,13-15,22H,2-7,10-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3765 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -5.13117	SlogP: 4.19567	Reactive groups: 0

Topological Properties
Globularity: 0.0349747	Sterimol/B1: 2.54856	Sterimol/B2: 3.35911	Sterimol/B3: 3.57689
Sterimol/B4: 8.92561	Sterimol/L: 19.0527

Surface and Volume Properties
Accessible surface: 652.905	Positive charged surface: 492.428	Negative charged surface: 155.376	Volume: 345
Hydrophobic surface: 544.701	Hydrophilic surface: 108.204

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.