MMsINC Database Search


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MMsINC code: MMs02878263

Type: Neutral
Formula: C₂₁H₃₂N₂O

SMILES:

O=C(N(C1CCCCC1)C1CCCCC1)Nc1ccc(cc1C)C

InChI:

InChI=1/C21H32N2O/c1-16-13-14-20(17(2)15-16)22-21(24)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h13-15,18-19H,3-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2266 kcal/mol

Physical Properties
Molecular Weight: 328.5 g/mol	logS: -4.89887	SlogP: 5.80274	Reactive groups: 0

Topological Properties
Globularity: 0.124924	Sterimol/B1: 2.30502	Sterimol/B2: 3.75603	Sterimol/B3: 3.88593
Sterimol/B4: 9.68091	Sterimol/L: 14.8063

Surface and Volume Properties
Accessible surface: 588.549	Positive charged surface: 423.067	Negative charged surface: 165.482	Volume: 353.25
Hydrophobic surface: 582.378	Hydrophilic surface: 6.1709999999999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.