MMsINC Database Search


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MMsINC code: MMs02356159

Type: Ionized
Formula: C₁₈H₂₈N₃+

SMILES:

[NH+](CCCC(Nc1nc2c(cc1)cccc2)C)(CC)CC

InChI:

InChI=1/C18H27N3/c1-4-21(5-2)14-8-9-15(3)19-18-13-12-16-10-6-7-11-17(16)20-18/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,19,20)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3702 kcal/mol

Physical Properties
Molecular Weight: 286.443 g/mol	logS: -3.33981	SlogP: 2.7401	Reactive groups: 0

Topological Properties
Globularity: 0.138026	Sterimol/B1: 2.51819	Sterimol/B2: 2.9508	Sterimol/B3: 6.35777
Sterimol/B4: 7.74337	Sterimol/L: 15.6246

Surface and Volume Properties
Accessible surface: 608.432	Positive charged surface: 427.004	Negative charged surface: 176.17	Volume: 325.125
Hydrophobic surface: 496.193	Hydrophilic surface: 112.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

search links for this molecule:

Parent related molecule:

MMs02356157
NCID-ZINC01733776