MMsINC Database Search


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MMsINC code: MMs02278508

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(C(=O)C)c1cc(C)c(Nn2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C21H18N2O2/c1-14-13-16(25-15(2)24)11-12-19(14)22-23-20-9-5-3-7-17(20)18-8-4-6-10-21(18)23/h3-13,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7654 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.45061	SlogP: 4.90342	Reactive groups: 0

Topological Properties
Globularity: 0.161998	Sterimol/B1: 2.07532	Sterimol/B2: 3.48251	Sterimol/B3: 6.67267
Sterimol/B4: 7.89931	Sterimol/L: 15.4752

Surface and Volume Properties
Accessible surface: 594.104	Positive charged surface: 325.229	Negative charged surface: 259.848	Volume: 325.5
Hydrophobic surface: 540.92	Hydrophilic surface: 53.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.