MMsINC Database Search


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

MMsINC code: MMs01355764

Type: Ionized
Formula: C₂₁H₂₈N₃O+

SMILES:

O=C(N1CCCc2c1cccc2)CNCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C21H27N3O/c1-23(2)20(18-9-4-3-5-10-18)15-22-16-21(25)24-14-8-12-17-11-6-7-13-19(17)24/h3-7,9-11,13,20,22H,8,12,14-16H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9249 kcal/mol

Physical Properties
Molecular Weight: 338.475 g/mol	logS: -3.27496	SlogP: 1.53667	Reactive groups: 0

Topological Properties
Globularity: 0.047565	Sterimol/B1: 2.16939	Sterimol/B2: 4.2623	Sterimol/B3: 5.26209
Sterimol/B4: 5.83251	Sterimol/L: 18.5779

Surface and Volume Properties
Accessible surface: 642.282	Positive charged surface: 465.284	Negative charged surface: 176.998	Volume: 362.125
Hydrophobic surface: 565.708	Hydrophilic surface: 76.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01355763
ENAMINE-ZINC03295807