MMsINC Database Search


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MMsINC code: MMs00168985

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(C)c1cc(NC(=O)CN2c3c4c(cccc4ccc3)C2=O)ccc1OC

InChI:

InChI=1/C21H18N2O4/c1-26-17-10-9-14(11-18(17)27-2)22-19(24)12-23-16-8-4-6-13-5-3-7-15(20(13)16)21(23)25/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.778 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.57845	SlogP: 3.4559	Reactive groups: 0

Topological Properties
Globularity: 0.0860649	Sterimol/B1: 1.9994	Sterimol/B2: 2.97644	Sterimol/B3: 5.64331
Sterimol/B4: 7.48103	Sterimol/L: 16.6225

Surface and Volume Properties
Accessible surface: 625.939	Positive charged surface: 413.294	Negative charged surface: 201.261	Volume: 337.5
Hydrophobic surface: 526.377	Hydrophilic surface: 99.562

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.