MMsINC Database Search


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MMsINC code: MMs00455193

Type: Neutral
Formula: C₂₁H₂₈N₂O₃

SMILES:

o1cccc1CNC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C(C)C

InChI:

InChI=1/C21H28N2O3/c1-14(2)18(20(25)22-13-17-7-6-12-26-17)23-19(24)15-8-10-16(11-9-15)21(3,4)5/h6-12,14,18H,13H2,1-5H3,(H,22,25)(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2372 kcal/mol

Physical Properties
Molecular Weight: 356.466 g/mol	logS: -5.97338	SlogP: 3.9143	Reactive groups: 0

Topological Properties
Globularity: 0.0534977	Sterimol/B1: 2.30646	Sterimol/B2: 3.73124	Sterimol/B3: 3.88792
Sterimol/B4: 6.99837	Sterimol/L: 20.1461

Surface and Volume Properties
Accessible surface: 654.7	Positive charged surface: 390.287	Negative charged surface: 264.412	Volume: 366.875
Hydrophobic surface: 489.001	Hydrophilic surface: 165.699

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.