MMsINC Database Search


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MMsINC code: MMs02381592

Type: Neutral
Formula: C₂₂H₄₀N₂

SMILES:

N(C(CCCCCC)C)c1ccc(NC(CCCCCC)C)cc1

InChI:

InChI=1/C22H40N2/c1-5-7-9-11-13-19(3)23-21-15-17-22(18-16-21)24-20(4)14-12-10-8-6-2/h15-20,23-24H,5-14H2,1-4H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7928 kcal/mol

Physical Properties
Molecular Weight: 332.576 g/mol	logS: -6.81194	SlogP: 7.2282	Reactive groups: 0

Topological Properties
Globularity: 0.0394221	Sterimol/B1: 3.10474	Sterimol/B2: 3.44102	Sterimol/B3: 4.72163
Sterimol/B4: 7.19895	Sterimol/L: 23.8843

Surface and Volume Properties
Accessible surface: 748.122	Positive charged surface: 574.901	Negative charged surface: 173.22	Volume: 397
Hydrophobic surface: 641.454	Hydrophilic surface: 106.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.