MMsINC Database Search


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MMsINC code: MMs02659327

Type: Neutral
Formula: C₂₀H₃₁NO₂

SMILES:

O(CC(=O)NC1CCCCCCC1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H31NO2/c1-20(2,3)16-11-13-18(14-12-16)23-15-19(22)21-17-9-7-5-4-6-8-10-17/h11-14,17H,4-10,15H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.867 kcal/mol

Physical Properties
Molecular Weight: 317.473 g/mol	logS: -6.12899	SlogP: 4.592	Reactive groups: 0

Topological Properties
Globularity: 0.0422892	Sterimol/B1: 2.16201	Sterimol/B2: 3.9518	Sterimol/B3: 3.99245
Sterimol/B4: 5.33981	Sterimol/L: 18.5574

Surface and Volume Properties
Accessible surface: 614.975	Positive charged surface: 429.365	Negative charged surface: 185.61	Volume: 340.25
Hydrophobic surface: 513.943	Hydrophilic surface: 101.032

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.