MMsINC Database Search


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MMsINC code: MMs00072523

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

Oc1ccc(N2C(Nc3c(cccc3)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C20H16N2O2/c23-16-12-10-15(11-13-16)22-19(14-6-2-1-3-7-14)21-18-9-5-4-8-17(18)20(22)24/h1-13,19,21,23H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.774 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -4.48086	SlogP: 4.2588	Reactive groups: 0

Topological Properties
Globularity: 0.193117	Sterimol/B1: 2.41556	Sterimol/B2: 3.02486	Sterimol/B3: 4.6002
Sterimol/B4: 8.44634	Sterimol/L: 14.7039

Surface and Volume Properties
Accessible surface: 536.966	Positive charged surface: 301.246	Negative charged surface: 235.72	Volume: 305.25
Hydrophobic surface: 440.074	Hydrophilic surface: 96.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.