MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02848895

Type: Ionized
Formula: C₁₇H₂₂N₃+

SMILES:

[NH2+](CCCN1c2c(CNc3c1cccc3)cccc2)C

InChI:

InChI=1/C17H21N3/c1-18-11-6-12-20-16-9-4-2-7-14(16)13-19-15-8-3-5-10-17(15)20/h2-5,7-10,18-19H,6,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4679 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -2.99933	SlogP: 2.5999	Reactive groups: 0

Topological Properties
Globularity: 0.184061	Sterimol/B1: 3.13626	Sterimol/B2: 4.66311	Sterimol/B3: 5.56405
Sterimol/B4: 7.16068	Sterimol/L: 12.7796

Surface and Volume Properties
Accessible surface: 536.075	Positive charged surface: 402.274	Negative charged surface: 133.802	Volume: 290.75
Hydrophobic surface: 439.064	Hydrophilic surface: 97.011

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:

MMs02848894
PUBCHEM-ZINC02010735