MMsINC Database Search


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

MMsINC code: MMs02649303

Type: Ionized
Formula: C₁₆H₂₇N₂O+

SMILES:

OCCN1CC[NH+](CC1)CCC(C)c1ccccc1

InChI:

InChI=1/C16H26N2O/c1-15(16-5-3-2-4-6-16)7-8-17-9-11-18(12-10-17)13-14-19/h2-6,15,19H,7-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3527 kcal/mol

Physical Properties
Molecular Weight: 263.405 g/mol	logS: -1.85459	SlogP: 0.373	Reactive groups: 0

Topological Properties
Globularity: 0.0727899	Sterimol/B1: 2.18718	Sterimol/B2: 3.40754	Sterimol/B3: 4.27044
Sterimol/B4: 6.36997	Sterimol/L: 16.5886

Surface and Volume Properties
Accessible surface: 546.71	Positive charged surface: 421.049	Negative charged surface: 125.661	Volume: 293.125
Hydrophobic surface: 470.097	Hydrophilic surface: 76.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02649302
PUBCHEM-ZINC00277981