MMsINC Database Search


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MMsINC code: MMs01424718

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(CC=C)c1ccc(cc1)CN(C(=O)CN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C21H20N2O4/c1-3-12-27-16-10-8-15(9-11-16)13-22(2)19(24)14-23-20(25)17-6-4-5-7-18(17)21(23)26/h3-11H,1,12-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6304 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.31582	SlogP: 2.7724	Reactive groups: 0

Topological Properties
Globularity: 0.0453954	Sterimol/B1: 2.37164	Sterimol/B2: 2.45002	Sterimol/B3: 4.69436
Sterimol/B4: 8.56142	Sterimol/L: 19.8423

Surface and Volume Properties
Accessible surface: 654.206	Positive charged surface: 391.477	Negative charged surface: 262.729	Volume: 353
Hydrophobic surface: 478.158	Hydrophilic surface: 176.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.