MMsINC Database Search


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MMsINC code: MMs03237954

Type: Neutral
Formula: C₂₅H₂₇N₃

SMILES:

n1c2c(cccc2)c(Nc2ccc(NCCCCCC)cc2)c2c1cccc2

InChI:

InChI=1/C25H27N3/c1-2-3-4-9-18-26-19-14-16-20(17-15-19)27-25-21-10-5-7-12-23(21)28-24-13-8-6-11-22(24)25/h5-8,10-17,26H,2-4,9,18H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.893 kcal/mol

Physical Properties
Molecular Weight: 369.512 g/mol	logS: -7.31152	SlogP: 7.1238	Reactive groups: 0

Topological Properties
Globularity: 0.106925	Sterimol/B1: 3.22675	Sterimol/B2: 5.92731	Sterimol/B3: 6.15295
Sterimol/B4: 6.62827	Sterimol/L: 18.66

Surface and Volume Properties
Accessible surface: 696.721	Positive charged surface: 462.113	Negative charged surface: 228.38	Volume: 391.875
Hydrophobic surface: 615.282	Hydrophilic surface: 81.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.