MMsINC Database Search


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MMsINC code: MMs00644334

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1NC(C(C(OCC)=O)=C(N1)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C21H22N2O3/c1-3-14-10-12-16(13-11-14)19-17(20(24)26-4-2)18(22-21(25)23-19)15-8-6-5-7-9-15/h5-13,19H,3-4H2,1-2H3,(H2,22,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4761 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.59445	SlogP: 3.67277	Reactive groups: 0

Topological Properties
Globularity: 0.156703	Sterimol/B1: 3.68081	Sterimol/B2: 4.84386	Sterimol/B3: 4.95309
Sterimol/B4: 7.48218	Sterimol/L: 16.2297

Surface and Volume Properties
Accessible surface: 602.629	Positive charged surface: 391.381	Negative charged surface: 211.248	Volume: 344.625
Hydrophobic surface: 453.373	Hydrophilic surface: 149.256

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.