MMsINC Database Search


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MMsINC code: MMs02866601

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NCC(CC(=O)N)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c19-17(21)11-16(15-9-5-2-6-10-15)12-20-18(22)23-13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H2,19,21)(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4376 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.47224	SlogP: 2.8384	Reactive groups: 0

Topological Properties
Globularity: 0.0636129	Sterimol/B1: 3.25485	Sterimol/B2: 4.29398	Sterimol/B3: 4.32093
Sterimol/B4: 5.02725	Sterimol/L: 18.2711

Surface and Volume Properties
Accessible surface: 598.35	Positive charged surface: 377.698	Negative charged surface: 220.652	Volume: 308.625
Hydrophobic surface: 436.909	Hydrophilic surface: 161.441

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.