MMsINC Database Search


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MMsINC code: MMs03206150

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O1C(CN(CC1C)C(=O)c1ccc(cc1)COc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C24H25NO3/c1-17-14-25(15-18(2)28-17)24(26)21-12-10-19(11-13-21)16-27-23-9-5-7-20-6-3-4-8-22(20)23/h3-13,17-18H,14-16H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.373 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -6.06708	SlogP: 4.9346	Reactive groups: 0

Topological Properties
Globularity: 0.0378926	Sterimol/B1: 2.11856	Sterimol/B2: 2.54965	Sterimol/B3: 5.19275
Sterimol/B4: 7.71129	Sterimol/L: 20.4213

Surface and Volume Properties
Accessible surface: 685.6	Positive charged surface: 423.297	Negative charged surface: 251.364	Volume: 376.375
Hydrophobic surface: 595.571	Hydrophilic surface: 90.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.