MMsINC Database Search


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MMsINC code: MMs01033181

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2cc(ccc2OC)C)-c2cc(ccc12)C

InChI:

InChI=1/C21H21N3O3/c1-13-4-6-18-16(8-13)21-15(12-27-18)10-22-24(21)11-20(25)23-17-9-14(2)5-7-19(17)26-3/h4-10H,11-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.829 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.27754	SlogP: 4.23944	Reactive groups: 0

Topological Properties
Globularity: 0.180581	Sterimol/B1: 2.48367	Sterimol/B2: 2.56947	Sterimol/B3: 6.96989
Sterimol/B4: 8.92163	Sterimol/L: 15.1245

Surface and Volume Properties
Accessible surface: 623.638	Positive charged surface: 440.943	Negative charged surface: 182.695	Volume: 350.125
Hydrophobic surface: 538.982	Hydrophilic surface: 84.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.