MMsINC Database Search


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MMsINC code: MMs02553505

Type: Neutral
Formula: C₂₀H₃₁NO₂

SMILES:

O(CC(=O)NC1CCCCCCCCCCC1)c1ccccc1

InChI:

InChI=1/C20H31NO2/c22-20(17-23-19-15-11-8-12-16-19)21-18-13-9-6-4-2-1-3-5-7-10-14-18/h8,11-12,15-16,18H,1-7,9-10,13-14,17H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.039 kcal/mol

Physical Properties
Molecular Weight: 317.473 g/mol	logS: -6.17029	SlogP: 4.8549	Reactive groups: 0

Topological Properties
Globularity: 0.219757	Sterimol/B1: 3.8147	Sterimol/B2: 5.04387	Sterimol/B3: 5.04623
Sterimol/B4: 6.10776	Sterimol/L: 14.7125

Surface and Volume Properties
Accessible surface: 587.681	Positive charged surface: 397.204	Negative charged surface: 190.477	Volume: 341.5
Hydrophobic surface: 551.115	Hydrophilic surface: 36.566

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: 0

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Ions/Tautomers related molecules: no related molecules available.