MMsINC Database Search


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MMsINC code: MMs00825542

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

O(CCNC(=O)C12CC3CC(C1)CC(C2)C3)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H27NO2/c25-22(23-13-16-10-17(14-23)12-18(11-16)15-23)24-8-9-26-21-7-3-5-19-4-1-2-6-20(19)21/h1-7,16-18H,8-15H2,(H,24,25)/t16-,17+,18-,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0386 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -6.88358	SlogP: 4.5512	Reactive groups: 0

Topological Properties
Globularity: 0.0903008	Sterimol/B1: 2.45523	Sterimol/B2: 3.27019	Sterimol/B3: 4.71761
Sterimol/B4: 7.90114	Sterimol/L: 15.9948

Surface and Volume Properties
Accessible surface: 619.61	Positive charged surface: 424.866	Negative charged surface: 183.672	Volume: 353.875
Hydrophobic surface: 590.473	Hydrophilic surface: 29.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.