MMsINC Database Search


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MMsINC code: MMs00965236

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1c2c(c3c(oc(C(=O)NCc4ncccc4)c3C)cc2)C(=O)CC1(C)C

InChI:

InChI=1/C21H20N2O4/c1-12-17-15(7-8-16-18(17)14(24)10-21(2,3)27-16)26-19(12)20(25)23-11-13-6-4-5-9-22-13/h4-9H,10-11H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2313 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.99288	SlogP: 4.07642	Reactive groups: 0

Topological Properties
Globularity: 0.0371515	Sterimol/B1: 2.07158	Sterimol/B2: 3.38884	Sterimol/B3: 3.81594
Sterimol/B4: 7.46917	Sterimol/L: 19.1545

Surface and Volume Properties
Accessible surface: 626.462	Positive charged surface: 409.811	Negative charged surface: 211.278	Volume: 341.875
Hydrophobic surface: 502.368	Hydrophilic surface: 124.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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.