MMsINC Database Search


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MMsINC code: MMs00631882

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

o1cccc1C(Cc1ccccc1)CCN(Cc1ccccc1)C(=O)C

InChI:

InChI=1/C23H25NO2/c1-19(25)24(18-21-11-6-3-7-12-21)15-14-22(23-13-8-16-26-23)17-20-9-4-2-5-10-20/h2-13,16,22H,14-15,17-18H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7533 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -4.91902	SlogP: 5.31107	Reactive groups: 0

Topological Properties
Globularity: 0.124717	Sterimol/B1: 2.43317	Sterimol/B2: 3.35286	Sterimol/B3: 5.43434
Sterimol/B4: 8.01119	Sterimol/L: 17.1425

Surface and Volume Properties
Accessible surface: 629.49	Positive charged surface: 374.199	Negative charged surface: 255.291	Volume: 365.875
Hydrophobic surface: 589.922	Hydrophilic surface: 39.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.