MMsINC Database Search


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MMsINC code: MMs01640333

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CC(=O)c2ccccc2)C(=O)NC1(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H22N2O3/c1-14(2)15-9-11-17(12-10-15)21(3)19(25)23(20(26)22-21)13-18(24)16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3,(H,22,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4952 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.73321	SlogP: 3.7714	Reactive groups: 0

Topological Properties
Globularity: 0.0548444	Sterimol/B1: 2.37883	Sterimol/B2: 3.94201	Sterimol/B3: 5.46268
Sterimol/B4: 5.75602	Sterimol/L: 18.887

Surface and Volume Properties
Accessible surface: 618.315	Positive charged surface: 357.825	Negative charged surface: 260.49	Volume: 343.75
Hydrophobic surface: 450.265	Hydrophilic surface: 168.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.