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MMsINC code: MMs02863929

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C=O

InChI:

InChI=1/C18H20N2O3/c19-17(11-13-4-2-1-3-5-13)18(23)20-15(12-21)10-14-6-8-16(22)9-7-14/h1-9,12,15,17,22H,10-11,19H2,(H,20,23)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0388 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.78381	SlogP: 1.18834	Reactive groups: 1

Topological Properties
Globularity: 0.110575	Sterimol/B1: 3.23461	Sterimol/B2: 3.91048	Sterimol/B3: 4.62226
Sterimol/B4: 7.12468	Sterimol/L: 15.3376

Surface and Volume Properties
Accessible surface: 577.584	Positive charged surface: 349.66	Negative charged surface: 227.924	Volume: 307.25
Hydrophobic surface: 406.311	Hydrophilic surface: 171.273

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02863930
PUBCHEM-ZINC02043179