MMsINC Database Search


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

MMsINC code: MMs02826731

Type: Ionized
Formula: C₁₇H₂₃N₂+

SMILES:

[NH+]1(CCCCC1Cc1c2c([nH]c1)cccc2)CC=C

InChI:

InChI=1/C17H22N2/c1-2-10-19-11-6-5-7-15(19)12-14-13-18-17-9-4-3-8-16(14)17/h2-4,8-9,13,15,18H,1,5-7,10-12H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6048 kcal/mol

Physical Properties
Molecular Weight: 255.385 g/mol	logS: -2.83369	SlogP: 2.33377	Reactive groups: 0

Topological Properties
Globularity: 0.180955	Sterimol/B1: 2.097	Sterimol/B2: 3.61899	Sterimol/B3: 5.30706
Sterimol/B4: 7.65496	Sterimol/L: 14.419

Surface and Volume Properties
Accessible surface: 517.455	Positive charged surface: 355.206	Negative charged surface: 159.731	Volume: 282.75
Hydrophobic surface: 416.228	Hydrophilic surface: 101.227

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

MMs02826730
PUBCHEM-ZINC01852871