MMsINC Database Search


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MMsINC code: MMs02306735

Type: Neutral
Formula: C₂₀H₃₁NO₂

SMILES:

OC1(CCCCC1)C(C(=O)N(CCC)CCC)c1ccccc1

InChI:

InChI=1/C20H31NO2/c1-3-15-21(16-4-2)19(22)18(17-11-7-5-8-12-17)20(23)13-9-6-10-14-20/h5,7-8,11-12,18,23H,3-4,6,9-10,13-16H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1752 kcal/mol

Physical Properties
Molecular Weight: 317.473 g/mol	logS: -3.68761	SlogP: 4.114	Reactive groups: 0

Topological Properties
Globularity: 0.378909	Sterimol/B1: 2.35517	Sterimol/B2: 4.70059	Sterimol/B3: 7.26952
Sterimol/B4: 7.74386	Sterimol/L: 13.6967

Surface and Volume Properties
Accessible surface: 585.372	Positive charged surface: 417.241	Negative charged surface: 168.13	Volume: 344.375
Hydrophobic surface: 511.819	Hydrophilic surface: 73.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.