MMsINC Database Search


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MMsINC code: MMs00658679

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

o1cccc1CNC(=O)CC(c1ccc(OC(C)C)cc1)c1ccccc1

InChI:

InChI=1/C23H25NO3/c1-17(2)27-20-12-10-19(11-13-20)22(18-7-4-3-5-8-18)15-23(25)24-16-21-9-6-14-26-21/h3-14,17,22H,15-16H2,1-2H3,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8643 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.34113	SlogP: 5.1716	Reactive groups: 0

Topological Properties
Globularity: 0.0965764	Sterimol/B1: 3.09941	Sterimol/B2: 4.85275	Sterimol/B3: 5.90139
Sterimol/B4: 7.36519	Sterimol/L: 18.3382

Surface and Volume Properties
Accessible surface: 682.737	Positive charged surface: 412.84	Negative charged surface: 269.897	Volume: 372.25
Hydrophobic surface: 581.492	Hydrophilic surface: 101.245

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.