MMsINC Database Search


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MMsINC code: MMs00912976

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1c2c(N(CC(=O)NCCc3ccccc3)C1=O)cccc2

InChI:

InChI=1/C18H16N2O3/c21-16(19-11-10-13-6-2-1-3-7-13)12-20-15-9-5-4-8-14(15)17(22)18(20)23/h1-9H,10-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3053 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.93667	SlogP: 1.57477	Reactive groups: 0

Topological Properties
Globularity: 0.0609056	Sterimol/B1: 2.42391	Sterimol/B2: 4.01791	Sterimol/B3: 4.67229
Sterimol/B4: 5.73944	Sterimol/L: 16.9102

Surface and Volume Properties
Accessible surface: 567.299	Positive charged surface: 317.016	Negative charged surface: 250.284	Volume: 295.375
Hydrophobic surface: 428.681	Hydrophilic surface: 138.618

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.