MMsINC Database Search


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MMsINC code: MMs02303011

Type: Ionized
Formula: C₂₀H₃₂N₃+

SMILES:

[NH+](CCCCCCCNc1nccc2c1cccc2)(CC)CC

InChI:

InChI=1/C20H31N3/c1-3-23(4-2)17-11-7-5-6-10-15-21-20-19-13-9-8-12-18(19)14-16-22-20/h8-9,12-14,16H,3-7,10-11,15,17H2,1-2H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3974 kcal/mol

Physical Properties
Molecular Weight: 314.497 g/mol	logS: -3.96256	SlogP: 3.5219	Reactive groups: 0

Topological Properties
Globularity: 0.0248269	Sterimol/B1: 2.68563	Sterimol/B2: 2.71255	Sterimol/B3: 4.64112
Sterimol/B4: 7.11375	Sterimol/L: 20.8959

Surface and Volume Properties
Accessible surface: 685.41	Positive charged surface: 521.541	Negative charged surface: 153.066	Volume: 357.5
Hydrophobic surface: 597.418	Hydrophilic surface: 87.992

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

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:

MMs02303009
NCID-ZINC01666882