MMsINC Database Search


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MMsINC code: MMs00292269

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(NC(=O)CCC)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H22N2O3/c1-3-5-18(24)23-19(15-7-10-16(26-2)11-8-15)17-12-9-14-6-4-13-22-20(14)21(17)25/h4,6-13,19,25H,3,5H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3616 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.30023	SlogP: 4.0502	Reactive groups: 0

Topological Properties
Globularity: 0.182244	Sterimol/B1: 3.88373	Sterimol/B2: 4.5293	Sterimol/B3: 4.66785
Sterimol/B4: 9.79802	Sterimol/L: 15.6315

Surface and Volume Properties
Accessible surface: 629.691	Positive charged surface: 432.561	Negative charged surface: 191.352	Volume: 345.5
Hydrophobic surface: 515.779	Hydrophilic surface: 113.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.