MMsINC Database Search


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MMsINC code: MMs02862055

Type: Ionized
Formula: C₁₈H₂₄N₃+

SMILES:

[NH+](CCCN1Cc2c(Nc3c1cccc3)cccc2)(C)C

InChI:

InChI=1/C18H23N3/c1-20(2)12-7-13-21-14-15-8-3-4-9-16(15)19-17-10-5-6-11-18(17)21/h3-6,8-11,19H,7,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3117 kcal/mol

Physical Properties
Molecular Weight: 282.411 g/mol	logS: -3.13028	SlogP: 2.5512	Reactive groups: 0

Topological Properties
Globularity: 0.210917	Sterimol/B1: 3.54791	Sterimol/B2: 4.46444	Sterimol/B3: 5.1093
Sterimol/B4: 7.63116	Sterimol/L: 12.3595

Surface and Volume Properties
Accessible surface: 552.417	Positive charged surface: 420.632	Negative charged surface: 131.785	Volume: 309.125
Hydrophobic surface: 468.454	Hydrophilic surface: 83.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02862054
PUBCHEM-ZINC02037576