MMsINC Database Search


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MMsINC code: MMs02654224

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C(=O)c1ccc(Nc2nc3c(cc(cc3)C)c(c2)C)cc1)CC

InChI:

InChI=1/C20H20N2O2/c1-4-24-20(23)15-6-8-16(9-7-15)21-19-12-14(3)17-11-13(2)5-10-18(17)22-19/h5-12H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2526 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.56178	SlogP: 4.77194	Reactive groups: 0

Topological Properties
Globularity: 0.0185156	Sterimol/B1: 2.54232	Sterimol/B2: 3.77895	Sterimol/B3: 4.65606
Sterimol/B4: 5.32548	Sterimol/L: 18.9855

Surface and Volume Properties
Accessible surface: 606.486	Positive charged surface: 378.701	Negative charged surface: 222.508	Volume: 322.875
Hydrophobic surface: 507.954	Hydrophilic surface: 98.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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.