MMsINC Database Search


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MMsINC code: MMs02945377

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CCCN1C=Nc2c(cccc2)C1=O)c1cc(ccc1)C(C)C

InChI:

InChI=1/C20H22N2O2/c1-15(2)16-7-5-8-17(13-16)24-12-6-11-22-14-21-19-10-4-3-9-18(19)20(22)23/h3-5,7-10,13-15H,6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7912 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.53259	SlogP: 4.3947	Reactive groups: 0

Topological Properties
Globularity: 0.0463585	Sterimol/B1: 2.16634	Sterimol/B2: 2.94574	Sterimol/B3: 4.57114
Sterimol/B4: 5.8483	Sterimol/L: 19.6917

Surface and Volume Properties
Accessible surface: 617.047	Positive charged surface: 403.069	Negative charged surface: 213.978	Volume: 330.125
Hydrophobic surface: 506.808	Hydrophilic surface: 110.239

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.