MMsINC Database Search


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MMsINC code: MMs00475443

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(=O)C(NC(=O)Nc1ccc(cc1)C)Cc1ccccc1)C

InChI:

InChI=1/C18H20N2O3/c1-13-8-10-15(11-9-13)19-18(22)20-16(17(21)23-2)12-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H2,19,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5542 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.13965	SlogP: 2.90079	Reactive groups: 0

Topological Properties
Globularity: 0.110175	Sterimol/B1: 2.82729	Sterimol/B2: 4.87631	Sterimol/B3: 6.32523
Sterimol/B4: 6.65191	Sterimol/L: 14.4584

Surface and Volume Properties
Accessible surface: 601.627	Positive charged surface: 382.008	Negative charged surface: 219.62	Volume: 310.375
Hydrophobic surface: 525.603	Hydrophilic surface: 76.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.