MMsINC Database Search


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

MMsINC code: MMs00710195

Type: Ionized
Formula: C₁₅H₂₇N₂+

SMILES:

[NH+](CCC(C)c1ccccc1)(CCN(C)C)C

InChI:

InChI=1/C15H26N2/c1-14(15-8-6-5-7-9-15)10-11-17(4)13-12-16(2)3/h5-9,14H,10-13H2,1-4H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5617 kcal/mol

Physical Properties
Molecular Weight: 235.395 g/mol	logS: -1.90829	SlogP: 1.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0839755	Sterimol/B1: 1.99479	Sterimol/B2: 2.79737	Sterimol/B3: 4.73498
Sterimol/B4: 6.31386	Sterimol/L: 16.4849

Surface and Volume Properties
Accessible surface: 544.938	Positive charged surface: 441.204	Negative charged surface: 103.734	Volume: 282.75
Hydrophobic surface: 492.704	Hydrophilic surface: 52.234

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

MMs00710193
CHEMBRIDGE-ZINC02479820