MMsINC Database Search


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MMsINC code: MMs03133277

Type: Neutral
Formula: C₂₃H₄₀N₂

SMILES:

N(C(CCCCC)C)c1cc2CCN(c2cc1)C(CCCCCC)C

InChI:

InChI=1/C23H40N2/c1-5-7-9-11-13-20(4)25-17-16-21-18-22(14-15-23(21)25)24-19(3)12-10-8-6-2/h14-15,18-20,24H,5-13,16-17H2,1-4H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.813 kcal/mol

Physical Properties
Molecular Weight: 344.587 g/mol	logS: -6.61154	SlogP: 6.78867	Reactive groups: 0

Topological Properties
Globularity: 0.0919981	Sterimol/B1: 2.39775	Sterimol/B2: 3.48005	Sterimol/B3: 5.93207
Sterimol/B4: 9.99909	Sterimol/L: 19.8037

Surface and Volume Properties
Accessible surface: 720.034	Positive charged surface: 555.475	Negative charged surface: 164.559	Volume: 403
Hydrophobic surface: 611.911	Hydrophilic surface: 108.123

Pharmacophoric Properties
Hydrogen bond donors: 1	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.