MMsINC Database Search


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MMsINC code: MMs01242633

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)CCC)cc1)CCC

InChI:

InChI=1/C21H26N2O2/c1-3-5-20(24)22-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)23-21(25)6-4-2/h7-14H,3-6,15H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7107 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.35414	SlogP: 4.75457	Reactive groups: 0

Topological Properties
Globularity: 0.0433403	Sterimol/B1: 2.55272	Sterimol/B2: 3.93628	Sterimol/B3: 4.50605
Sterimol/B4: 6.46933	Sterimol/L: 23.032

Surface and Volume Properties
Accessible surface: 676.739	Positive charged surface: 463.467	Negative charged surface: 213.272	Volume: 353.875
Hydrophobic surface: 543.734	Hydrophilic surface: 133.005

Pharmacophoric Properties
Hydrogen bond donors: 2	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.