MMsINC Database Search


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MMsINC code: MMs02078851

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccccc1CCNC(=O)C(=O)Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0965 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.11321	SlogP: 2.30099	Reactive groups: 0

Topological Properties
Globularity: 0.0364195	Sterimol/B1: 2.52774	Sterimol/B2: 3.59246	Sterimol/B3: 4.20557
Sterimol/B4: 6.01229	Sterimol/L: 19.4068

Surface and Volume Properties
Accessible surface: 598.162	Positive charged surface: 392.016	Negative charged surface: 206.146	Volume: 308.125
Hydrophobic surface: 496.914	Hydrophilic surface: 101.248

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.