MMsINC Database Search


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

MMsINC code: MMs02826634

Type: Ionized
Formula: C₁₈H₂₉N₂O+

SMILES:

OC(C[NH+](C)C)c1c2c(n(c1)CCCCCC)cccc2

InChI:

InChI=1/C18H28N2O/c1-4-5-6-9-12-20-13-16(18(21)14-19(2)3)15-10-7-8-11-17(15)20/h7-8,10-11,13,18,21H,4-6,9,12,14H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3639 kcal/mol

Physical Properties
Molecular Weight: 289.443 g/mol	logS: -3.28795	SlogP: 2.7614	Reactive groups: 0

Topological Properties
Globularity: 0.0500866	Sterimol/B1: 2.38519	Sterimol/B2: 3.26066	Sterimol/B3: 4.28423
Sterimol/B4: 7.82151	Sterimol/L: 18.256

Surface and Volume Properties
Accessible surface: 614.338	Positive charged surface: 485.567	Negative charged surface: 123.961	Volume: 327.875
Hydrophobic surface: 500.934	Hydrophilic surface: 113.404

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:

MMs02826633
PUBCHEM-ZINC01852736