MMsINC Database Search


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MMsINC code: MMs02914967

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O1C(CN(CC1C)C(=O)c1ccc(cc1)COc1cc(C)c(cc1)C)C

InChI:

InChI=1/C22H27NO3/c1-15-5-10-21(11-16(15)2)25-14-19-6-8-20(9-7-19)22(24)23-12-17(3)26-18(4)13-23/h5-11,17-18H,12-14H2,1-4H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.802 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -5.13704	SlogP: 4.39824	Reactive groups: 0

Topological Properties
Globularity: 0.0518743	Sterimol/B1: 3.66113	Sterimol/B2: 3.95575	Sterimol/B3: 4.77392
Sterimol/B4: 5.03371	Sterimol/L: 18.912

Surface and Volume Properties
Accessible surface: 652.555	Positive charged surface: 421.201	Negative charged surface: 231.354	Volume: 361.75
Hydrophobic surface: 561.06	Hydrophilic surface: 91.495

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.