MMsINC Database Search


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MMsINC code: MMs00424376

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CCC)cc(C)c1O)cccc2

InChI:

InChI=1/C18H18N2O3/c1-3-6-16(21)19-12-9-11(2)17(22)13(10-12)18-20-14-7-4-5-8-15(14)23-18/h4-5,7-10,22H,3,6H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9568 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.42551	SlogP: 4.24742	Reactive groups: 0

Topological Properties
Globularity: 0.0169061	Sterimol/B1: 2.85803	Sterimol/B2: 2.93497	Sterimol/B3: 3.37502
Sterimol/B4: 9.28193	Sterimol/L: 16.6947

Surface and Volume Properties
Accessible surface: 584.888	Positive charged surface: 385.899	Negative charged surface: 198.989	Volume: 297.5
Hydrophobic surface: 448.929	Hydrophilic surface: 135.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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.