MMsINC Database Search


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MMsINC code: MMs02789338

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C18H18N2O2/c1-4-17(21)19-14-10-13(7-6-12(14)3)18-20-15-9-11(2)5-8-16(15)22-18/h5-10H,4H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7601 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.74616	SlogP: 4.46014	Reactive groups: 0

Topological Properties
Globularity: 0.0118251	Sterimol/B1: 2.16119	Sterimol/B2: 2.55436	Sterimol/B3: 3.05644
Sterimol/B4: 9.22861	Sterimol/L: 16.1377

Surface and Volume Properties
Accessible surface: 573.103	Positive charged surface: 361.671	Negative charged surface: 211.432	Volume: 292.25
Hydrophobic surface: 480.545	Hydrophilic surface: 92.558

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.