MMsINC Database Search


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MMsINC code: MMs01697760

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)N1CC(=O)NCC1

InChI:

InChI=1/C18H18N2O3/c21-17-12-20(11-10-19-17)18(22)15-6-8-16(9-7-15)23-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.304 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.56471	SlogP: 2.104	Reactive groups: 0

Topological Properties
Globularity: 0.0473478	Sterimol/B1: 3.46585	Sterimol/B2: 3.5326	Sterimol/B3: 4.07962
Sterimol/B4: 5.00144	Sterimol/L: 18.3021

Surface and Volume Properties
Accessible surface: 570.085	Positive charged surface: 351.325	Negative charged surface: 218.759	Volume: 299
Hydrophobic surface: 447.254	Hydrophilic surface: 122.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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.