MMsINC Database Search


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

MMsINC code: MMs02340917

Type: Ionized
Formula: C₁₈H₂₆N₃O+

SMILES:

O=C(N1CCCCC1c1[nH]c2c(cccc2)c1C[NH+](C)C)C

InChI:

InChI=1/C18H25N3O/c1-13(22)21-11-7-6-10-17(21)18-15(12-20(2)3)14-8-4-5-9-16(14)19-18/h4-5,8-9,17,19H,6-7,10-12H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5694 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -2.47641	SlogP: 2.2478	Reactive groups: 0

Topological Properties
Globularity: 0.265953	Sterimol/B1: 2.15303	Sterimol/B2: 3.99728	Sterimol/B3: 6.77961
Sterimol/B4: 7.92646	Sterimol/L: 12.7463

Surface and Volume Properties
Accessible surface: 542.739	Positive charged surface: 416.403	Negative charged surface: 123.274	Volume: 318.5
Hydrophobic surface: 482.968	Hydrophilic surface: 59.771

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:

MMs02340916
NCID-ZINC01714870