MMsINC Database Search


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MMsINC code: MMs00643623

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C23H20N2O3/c1-14-9-10-19-18(13-14)15-7-4-8-20(26)21(15)24(19)11-12-25-22(27)16-5-2-3-6-17(16)23(25)28/h2-3,5-6,9-10,13H,4,7-8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8397 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.11229	SlogP: 4.03129	Reactive groups: 0

Topological Properties
Globularity: 0.0210658	Sterimol/B1: 2.42388	Sterimol/B2: 2.66154	Sterimol/B3: 3.0993
Sterimol/B4: 9.76046	Sterimol/L: 17.0832

Surface and Volume Properties
Accessible surface: 617.529	Positive charged surface: 372.309	Negative charged surface: 239.591	Volume: 356.625
Hydrophobic surface: 523.693	Hydrophilic surface: 93.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.