MMsINC Database Search


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MMsINC code: MMs01734557

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

Oc1c(cc(cc1\N=C\c1ccccc1O)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C21H27NO2/c1-20(2,3)15-11-16(21(4,5)6)19(24)17(12-15)22-13-14-9-7-8-10-18(14)23/h7-13,23-24H,1-6H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.253 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -6.31143	SlogP: 5.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0978505	Sterimol/B1: 2.77015	Sterimol/B2: 3.13638	Sterimol/B3: 4.88636
Sterimol/B4: 8.48486	Sterimol/L: 15.7736

Surface and Volume Properties
Accessible surface: 601.971	Positive charged surface: 399.506	Negative charged surface: 202.465	Volume: 345.25
Hydrophobic surface: 431.428	Hydrophilic surface: 170.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.