MMsINC Database Search


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MMsINC code: MMs00658678

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4807 kcal/mol

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

Topological Properties
Globularity: 0.092822	Sterimol/B1: 2.81262	Sterimol/B2: 3.96642	Sterimol/B3: 5.13981
Sterimol/B4: 9.63349	Sterimol/L: 18.362

Surface and Volume Properties
Accessible surface: 680.691	Positive charged surface: 415.63	Negative charged surface: 265.062	Volume: 369.875
Hydrophobic surface: 579.373	Hydrophilic surface: 101.318

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.