MMsINC Database Search


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MMsINC code: MMs00645056

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CC2CCCCC2)cc1

InChI:

InChI=1/C21H25NO2/c23-21(15-17-7-3-1-4-8-17)22-19-11-13-20(14-12-19)24-16-18-9-5-2-6-10-18/h2,5-6,9-14,17H,1,3-4,7-8,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7931 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -6.08844	SlogP: 5.4409	Reactive groups: 0

Topological Properties
Globularity: 0.0298031	Sterimol/B1: 3.11259	Sterimol/B2: 3.2137	Sterimol/B3: 3.5347
Sterimol/B4: 5.16688	Sterimol/L: 20.7782

Surface and Volume Properties
Accessible surface: 633.052	Positive charged surface: 420.574	Negative charged surface: 212.478	Volume: 338
Hydrophobic surface: 589.64	Hydrophilic surface: 43.412

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.