MMsINC Database Search


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MMsINC code: MMs02677238

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O=C(c1ccccc1NC(=O)c1ccccc1C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.255 kcal/mol

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

Topological Properties
Globularity: 0.168957	Sterimol/B1: 3.36149	Sterimol/B2: 4.26305	Sterimol/B3: 5.12744
Sterimol/B4: 8.25472	Sterimol/L: 13.1115

Surface and Volume Properties
Accessible surface: 553.197	Positive charged surface: 295.801	Negative charged surface: 257.397	Volume: 312.5
Hydrophobic surface: 505.393	Hydrophilic surface: 47.804

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.