MMsINC Database Search


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MMsINC code: MMs01179610

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1ncccc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H16N2O2/c24-21(20-14-16-8-4-5-12-19(16)25-20)23(18-10-2-1-3-11-18)15-17-9-6-7-13-22-17/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.50981	SlogP: 4.9412	Reactive groups: 0

Topological Properties
Globularity: 0.0658496	Sterimol/B1: 3.23071	Sterimol/B2: 3.3211	Sterimol/B3: 3.58922
Sterimol/B4: 7.64011	Sterimol/L: 16.0401

Surface and Volume Properties
Accessible surface: 552.613	Positive charged surface: 325.053	Negative charged surface: 222.349	Volume: 317.625
Hydrophobic surface: 514.814	Hydrophilic surface: 37.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.