MMsINC Database Search


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MMsINC code: MMs00173411

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C(=O)C)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.071 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.58643	SlogP: 3.9257	Reactive groups: 0

Topological Properties
Globularity: 0.0678129	Sterimol/B1: 3.20446	Sterimol/B2: 4.70493	Sterimol/B3: 5.36536
Sterimol/B4: 5.71355	Sterimol/L: 19.4433

Surface and Volume Properties
Accessible surface: 655.378	Positive charged surface: 395.675	Negative charged surface: 254.484	Volume: 349.625
Hydrophobic surface: 512.12	Hydrophilic surface: 143.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.