MMsINC Database Search


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MMsINC code: MMs00073212

Type: Neutral
Formula: C₂₀H₂₉NO₂

SMILES:

O1CCC(CC1(C)C)(CC(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C20H29NO2/c1-19(2)16-20(11-14-23-19,17-9-5-3-6-10-17)15-18(22)21-12-7-4-8-13-21/h3,5-6,9-10H,4,7-8,11-16H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.521 kcal/mol

Physical Properties
Molecular Weight: 315.457 g/mol	logS: -3.22112	SlogP: 3.916	Reactive groups: 0

Topological Properties
Globularity: 0.272781	Sterimol/B1: 2.23473	Sterimol/B2: 2.38382	Sterimol/B3: 5.69213
Sterimol/B4: 8.65473	Sterimol/L: 13.1559

Surface and Volume Properties
Accessible surface: 540.253	Positive charged surface: 400.083	Negative charged surface: 140.17	Volume: 325.75
Hydrophobic surface: 500.186	Hydrophilic surface: 40.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.