MMsINC Database Search


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

MMsINC code: MMs00089063

Type: Ionized
Formula: C₁₇H₂₅N₂O+

SMILES:

O=C(NCC1[NH2+]CCc2c1cccc2)C1CCCCC1

InChI:

InChI=1/C17H24N2O/c20-17(14-7-2-1-3-8-14)19-12-16-15-9-5-4-6-13(15)10-11-18-16/h4-6,9,14,16,18H,1-3,7-8,10-12H2,(H,19,20)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8193 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -3.31195	SlogP: 1.63917	Reactive groups: 0

Topological Properties
Globularity: 0.0447116	Sterimol/B1: 3.14292	Sterimol/B2: 3.4688	Sterimol/B3: 3.48458
Sterimol/B4: 5.80432	Sterimol/L: 16.7792

Surface and Volume Properties
Accessible surface: 537.482	Positive charged surface: 413.877	Negative charged surface: 123.605	Volume: 289.125
Hydrophobic surface: 487.797	Hydrophilic surface: 49.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00089062
ASINEX-ZINC00192388