MMsINC Database Search


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MMsINC code: MMs02855791

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

Oc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)NCC

InChI:

InChI=1/C18H20N2O3/c1-2-19-18(23)15(12-13-8-4-3-5-9-13)20-17(22)14-10-6-7-11-16(14)21/h3-11,15,21H,2,12H2,1H3,(H,19,23)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0317 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.49821	SlogP: 1.86937	Reactive groups: 0

Topological Properties
Globularity: 0.122413	Sterimol/B1: 2.68623	Sterimol/B2: 3.75231	Sterimol/B3: 4.12518
Sterimol/B4: 8.91176	Sterimol/L: 15.3328

Surface and Volume Properties
Accessible surface: 583.095	Positive charged surface: 352.618	Negative charged surface: 230.478	Volume: 309.25
Hydrophobic surface: 461.184	Hydrophilic surface: 121.911

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.