MMsINC Database Search


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MMsINC code: MMs00471276

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C

InChI:

InChI=1/C21H22N2O2/c1-20(2)17-6-4-5-7-18(17)23-14-19(24)22-21(20,23)13-12-15-8-10-16(25-3)11-9-15/h4-13H,14H2,1-3H3,(H,22,24)/b13-12+/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.357 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.60117	SlogP: 3.3323	Reactive groups: 0

Topological Properties
Globularity: 0.166343	Sterimol/B1: 2.74214	Sterimol/B2: 3.65096	Sterimol/B3: 5.31414
Sterimol/B4: 7.55178	Sterimol/L: 14.9752

Surface and Volume Properties
Accessible surface: 578.686	Positive charged surface: 365.331	Negative charged surface: 213.355	Volume: 331.625
Hydrophobic surface: 459.275	Hydrophilic surface: 119.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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.