MMsINC Database Search


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MMsINC code: MMs00789695

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(CCOCC)c1cc(ccc1)C(=O)NC(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H25NO3/c1-3-26-13-14-27-22-10-6-9-21(16-22)23(25)24-17(2)19-12-11-18-7-4-5-8-20(18)15-19/h4-12,15-17H,3,13-14H2,1-2H3,(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4081 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -6.02423	SlogP: 4.8416	Reactive groups: 0

Topological Properties
Globularity: 0.0563965	Sterimol/B1: 2.10777	Sterimol/B2: 2.76523	Sterimol/B3: 6.13923
Sterimol/B4: 7.52112	Sterimol/L: 21.2374

Surface and Volume Properties
Accessible surface: 694.981	Positive charged surface: 435.476	Negative charged surface: 248.696	Volume: 372
Hydrophobic surface: 609.581	Hydrophilic surface: 85.4

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.