MMsINC Database Search


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MMsINC code: MMs00091854

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O(C)c1cc(NC(=O)CN2c3c4c(cccc4ccc3)C2=O)ccc1

InChI:

InChI=1/C20H16N2O3/c1-25-15-8-4-7-14(11-15)21-18(23)12-22-17-10-3-6-13-5-2-9-16(19(13)17)20(22)24/h2-11H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.399 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -5.52807	SlogP: 3.4473	Reactive groups: 0

Topological Properties
Globularity: 0.0772687	Sterimol/B1: 2.52105	Sterimol/B2: 4.60117	Sterimol/B3: 5.11435
Sterimol/B4: 5.26077	Sterimol/L: 17.6832

Surface and Volume Properties
Accessible surface: 575.087	Positive charged surface: 350.502	Negative charged surface: 214.33	Volume: 310.375
Hydrophobic surface: 481.992	Hydrophilic surface: 93.095

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.