MMsINC Database Search


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MMsINC code: MMs01273890

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(CC(=O)NC(C)c1ccccc1)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C20H25NO2/c1-4-15(2)17-10-12-19(13-11-17)23-14-20(22)21-16(3)18-8-6-5-7-9-18/h5-13,15-16H,4,14H2,1-3H3,(H,21,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2188 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.72252	SlogP: 4.5518	Reactive groups: 0

Topological Properties
Globularity: 0.0382953	Sterimol/B1: 2.64653	Sterimol/B2: 3.17154	Sterimol/B3: 4.32372
Sterimol/B4: 6.01619	Sterimol/L: 19.2009

Surface and Volume Properties
Accessible surface: 625.582	Positive charged surface: 393.012	Negative charged surface: 232.569	Volume: 331.75
Hydrophobic surface: 516.834	Hydrophilic surface: 108.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.