MMsINC Database Search


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MMsINC code: MMs00191079

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3018 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.2746	SlogP: 3.98217	Reactive groups: 0

Topological Properties
Globularity: 0.17503	Sterimol/B1: 2.39655	Sterimol/B2: 2.80932	Sterimol/B3: 5.45287
Sterimol/B4: 8.57294	Sterimol/L: 14.1282

Surface and Volume Properties
Accessible surface: 571.416	Positive charged surface: 350.621	Negative charged surface: 220.795	Volume: 342.625
Hydrophobic surface: 428.925	Hydrophilic surface: 142.491

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.