MMsINC Database Search


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MMsINC code: MMs02096628

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(c1cccc(C)c1C)c1nc(ncc1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C21H20N2O3/c1-4-25-21(24)17-13-22-19(16-10-6-5-7-11-16)23-20(17)26-18-12-8-9-14(2)15(18)3/h5-13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -6.4107	SlogP: 4.72944	Reactive groups: 0

Topological Properties
Globularity: 0.11157	Sterimol/B1: 3.63586	Sterimol/B2: 4.76327	Sterimol/B3: 6.39736
Sterimol/B4: 7.01431	Sterimol/L: 15.5916

Surface and Volume Properties
Accessible surface: 631.338	Positive charged surface: 405.247	Negative charged surface: 220.399	Volume: 344
Hydrophobic surface: 558.465	Hydrophilic surface: 72.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.