MMsINC Database Search


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MMsINC code: MMs01612515

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CC(=O)NC(CCc1ccccc1)C)c1ccc(cc1OC)C

InChI:

InChI=1/C20H25NO3/c1-15-9-12-18(19(13-15)23-3)24-14-20(22)21-16(2)10-11-17-7-5-4-6-8-17/h4-9,12-13,16H,10-11,14H2,1-3H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6758 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.49048	SlogP: 3.51989	Reactive groups: 0

Topological Properties
Globularity: 0.0495829	Sterimol/B1: 2.59487	Sterimol/B2: 3.95178	Sterimol/B3: 4.05867
Sterimol/B4: 7.36598	Sterimol/L: 19.204

Surface and Volume Properties
Accessible surface: 653.271	Positive charged surface: 435.355	Negative charged surface: 217.917	Volume: 340.875
Hydrophobic surface: 578.249	Hydrophilic surface: 75.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.