MMsINC Database Search


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MMsINC code: MMs00586375

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CC(=O)N(C1CCCCC1)c1ncccc1)c1ccc(cc1C)C

InChI:

InChI=1/C21H26N2O2/c1-16-11-12-19(17(2)14-16)25-15-21(24)23(18-8-4-3-5-9-18)20-10-6-7-13-22-20/h6-7,10-14,18H,3-5,8-9,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.909 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.48435	SlogP: 4.44314	Reactive groups: 0

Topological Properties
Globularity: 0.0617267	Sterimol/B1: 3.11908	Sterimol/B2: 4.2227	Sterimol/B3: 5.69813
Sterimol/B4: 5.97486	Sterimol/L: 17.0379

Surface and Volume Properties
Accessible surface: 613.86	Positive charged surface: 412.245	Negative charged surface: 201.615	Volume: 347.125
Hydrophobic surface: 580.414	Hydrophilic surface: 33.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.