MMsINC Database Search


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

MMsINC code: MMs02298210

Type: Ionized
Formula: C₁₇H₂₄N₃+

SMILES:

[NH+](CCNc1nc2c(c3c1CCCC3)cccc2)(C)C

InChI:

InChI=1/C17H23N3/c1-20(2)12-11-18-17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)19-17/h5-6,8,10H,3-4,7,9,11-12H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6572 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -3.51743	SlogP: 1.66994	Reactive groups: 0

Topological Properties
Globularity: 0.0343039	Sterimol/B1: 2.33353	Sterimol/B2: 3.80899	Sterimol/B3: 5.01335
Sterimol/B4: 7.21721	Sterimol/L: 14.6053

Surface and Volume Properties
Accessible surface: 549.516	Positive charged surface: 437.061	Negative charged surface: 106.2	Volume: 293.5
Hydrophobic surface: 460.737	Hydrophilic surface: 88.779

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:

MMs02298208
NCID-ZINC01661062