MMsINC Database Search


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MMsINC code: MMs02844707

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

o1c2c(nc1-c1ccc(cc1)C(C)(C)C)cc(cc2)C(C(O)=O)C

InChI:

InChI=1/C20H21NO3/c1-12(19(22)23)14-7-10-17-16(11-14)21-18(24-17)13-5-8-15(9-6-13)20(2,3)4/h5-12H,1-4H3,(H,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6547 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -6.95277	SlogP: 4.9804	Reactive groups: 0

Topological Properties
Globularity: 0.0351666	Sterimol/B1: 2.36992	Sterimol/B2: 3.29175	Sterimol/B3: 4.79642
Sterimol/B4: 5.02785	Sterimol/L: 18.5265

Surface and Volume Properties
Accessible surface: 596.784	Positive charged surface: 371.881	Negative charged surface: 224.903	Volume: 320.25
Hydrophobic surface: 400.133	Hydrophilic surface: 196.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02844708
PUBCHEM-ZINC02003035