MMsINC Database Search


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MMsINC code: MMs03296536

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

Oc1c(cc(NC(=O)c2ccc(NC(=O)C)cc2)cc1C(C)C)C(C)C

InChI:

InChI=1/C21H26N2O3/c1-12(2)18-10-17(11-19(13(3)4)20(18)25)23-21(26)15-6-8-16(9-7-15)22-14(5)24/h6-13,25H,1-5H3,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7238 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.58419	SlogP: 4.8497	Reactive groups: 0

Topological Properties
Globularity: 0.044459	Sterimol/B1: 2.52493	Sterimol/B2: 2.75402	Sterimol/B3: 4.8233
Sterimol/B4: 8.85744	Sterimol/L: 17.9556

Surface and Volume Properties
Accessible surface: 655.868	Positive charged surface: 425.471	Negative charged surface: 230.397	Volume: 359.875
Hydrophobic surface: 460.896	Hydrophilic surface: 194.972

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.