MMsINC Database Search


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MMsINC code: MMs03679107

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1N)CC(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C18H20N2O3/c1-12(2)13-7-4-6-10-16(13)20-17(21)11-23-18(22)14-8-3-5-9-15(14)19/h3-10,12H,11,19H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.359 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.67483	SlogP: 3.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0302264	Sterimol/B1: 2.47613	Sterimol/B2: 2.54673	Sterimol/B3: 4.68035
Sterimol/B4: 7.28003	Sterimol/L: 16.9175

Surface and Volume Properties
Accessible surface: 586.788	Positive charged surface: 370.757	Negative charged surface: 216.032	Volume: 309.125
Hydrophobic surface: 434.181	Hydrophilic surface: 152.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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.