MMsINC Database Search


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

MMsINC code: MMs02302718

Type: Ionized
Formula: C₁₈H₃₁N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1CC[NH+](CCC(C)C)CCC(C)C

InChI:

InChI=1/C18H30N2O2/c1-15(2)9-12-19(13-10-16(3)4)14-11-17-7-5-6-8-18(17)20(21)22/h5-8,15-16H,9-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1879 kcal/mol

Physical Properties
Molecular Weight: 307.458 g/mol	logS: -5.20248	SlogP: 3.11437	Reactive groups: 0

Topological Properties
Globularity: 0.188801	Sterimol/B1: 3.07389	Sterimol/B2: 3.626	Sterimol/B3: 5.72127
Sterimol/B4: 7.55828	Sterimol/L: 14.8196

Surface and Volume Properties
Accessible surface: 598.944	Positive charged surface: 408.439	Negative charged surface: 190.504	Volume: 338.375
Hydrophobic surface: 470.231	Hydrophilic surface: 128.713

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

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:

MMs02302717
NCID-ZINC01666515