MMsINC Database Search


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MMsINC code: MMs00775069

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C)c1cc(C)c(cc1)CCCC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C20H25NO2/c1-4-16-8-11-18(12-9-16)21-20(22)7-5-6-17-10-13-19(23-3)14-15(17)2/h8-14H,4-7H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9401 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.32692	SlogP: 4.52736	Reactive groups: 0

Topological Properties
Globularity: 0.0432015	Sterimol/B1: 3.16359	Sterimol/B2: 3.44622	Sterimol/B3: 4.28135
Sterimol/B4: 6.06162	Sterimol/L: 20.3165

Surface and Volume Properties
Accessible surface: 628.163	Positive charged surface: 430	Negative charged surface: 198.163	Volume: 331.5
Hydrophobic surface: 552.089	Hydrophilic surface: 76.074

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.