MMsINC Database Search


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MMsINC code: MMs00727300

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(N(CC)c1ccccc1C)c1ccc(NC(=O)CCCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.399 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.17822	SlogP: 4.79042	Reactive groups: 0

Topological Properties
Globularity: 0.0920372	Sterimol/B1: 3.82958	Sterimol/B2: 4.76699	Sterimol/B3: 4.99228
Sterimol/B4: 5.63198	Sterimol/L: 19.0567

Surface and Volume Properties
Accessible surface: 625.659	Positive charged surface: 420.936	Negative charged surface: 204.723	Volume: 353.5
Hydrophobic surface: 512.498	Hydrophilic surface: 113.161

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.