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MMsINC code: MMs02486136

Type: Ionized
Formula: C₁₉H₃₂N₂O+2

SMILES:

OC1C(C[NH+](CC1C[NH+]1CCCCCC1)C)c1ccccc1

InChI:

InChI=1/C19H30N2O/c1-20-13-17(14-21-11-7-2-3-8-12-21)19(22)18(15-20)16-9-5-4-6-10-16/h4-6,9-10,17-19,22H,2-3,7-8,11-15H2,1H3/p+2/t17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.412 kcal/mol

Physical Properties
Molecular Weight: 304.478 g/mol	logS: -2.02002	SlogP: -0.2655	Reactive groups: 0

Topological Properties
Globularity: 0.113694	Sterimol/B1: 1.969	Sterimol/B2: 3.4995	Sterimol/B3: 4.41789
Sterimol/B4: 8.1429	Sterimol/L: 16.7973

Surface and Volume Properties
Accessible surface: 581.681	Positive charged surface: 467.161	Negative charged surface: 114.52	Volume: 337.5
Hydrophobic surface: 506.003	Hydrophilic surface: 75.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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:

MMs02486135
NCID-ZINC05699190