MMsINC Database Search


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MMsINC code: MMs01075505

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

O1c2c(N(C(=O)c3ccccc3)C(=O)C1c1ccccc1)cccc2

InChI:

InChI=1/C21H15NO3/c23-20(16-11-5-2-6-12-16)22-17-13-7-8-14-18(17)25-19(21(22)24)15-9-3-1-4-10-15/h1-14,19H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.372 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -5.60331	SlogP: 4.0892	Reactive groups: 0

Topological Properties
Globularity: 0.138211	Sterimol/B1: 2.34274	Sterimol/B2: 3.12253	Sterimol/B3: 4.99018
Sterimol/B4: 8.79412	Sterimol/L: 13.1828

Surface and Volume Properties
Accessible surface: 548.812	Positive charged surface: 296.241	Negative charged surface: 252.571	Volume: 308.625
Hydrophobic surface: 494.389	Hydrophilic surface: 54.423

Pharmacophoric Properties
Hydrogen bond donors: 0	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.