MMsINC Database Search


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MMsINC code: MMs00763011

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1CCN(CC1)C1=C(Nc2cc(OC)ccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H20N2O4/c1-26-15-6-4-5-14(13-15)22-18-19(23-9-11-27-12-10-23)21(25)17-8-3-2-7-16(17)20(18)24/h2-8,13,22H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.671 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.61101	SlogP: 2.7301	Reactive groups: 1

Topological Properties
Globularity: 0.103772	Sterimol/B1: 3.56089	Sterimol/B2: 3.7516	Sterimol/B3: 6.41047
Sterimol/B4: 6.67084	Sterimol/L: 15.9944

Surface and Volume Properties
Accessible surface: 602.338	Positive charged surface: 421.272	Negative charged surface: 181.066	Volume: 344.875
Hydrophobic surface: 513.192	Hydrophilic surface: 89.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.