MMsINC Database Search


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MMsINC code: MMs02326554

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O=C(c1ccccc1C(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H17NO2/c1-15-11-13-17(14-12-15)22-21(24)19-10-6-5-9-18(19)20(23)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.729 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.9016	SlogP: 4.47832	Reactive groups: 0

Topological Properties
Globularity: 0.115628	Sterimol/B1: 4.03823	Sterimol/B2: 4.56049	Sterimol/B3: 6.00361
Sterimol/B4: 6.36175	Sterimol/L: 14.7937

Surface and Volume Properties
Accessible surface: 578.143	Positive charged surface: 312.623	Negative charged surface: 265.52	Volume: 315.125
Hydrophobic surface: 531.637	Hydrophilic surface: 46.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.