MMsINC Database Search


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

MMsINC code: MMs01177255

Type: Neutral
Formula: C₂₁H₃₀N₃O₃+

SMILES:

O(C(=O)CC(=O)N(Cc1n(c2c(c1)cccc2)C)CC[NH+]1CCCC1)CC

InChI:

InChI=1/C21H29N3O3/c1-3-27-21(26)15-20(25)24(13-12-23-10-6-7-11-23)16-18-14-17-8-4-5-9-19(17)22(18)2/h4-5,8-9,14H,3,6-7,10-13,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6598 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -2.80503	SlogP: 1.7644	Reactive groups: 1

Topological Properties
Globularity: 0.204125	Sterimol/B1: 2.33813	Sterimol/B2: 2.90379	Sterimol/B3: 6.03644
Sterimol/B4: 10.7884	Sterimol/L: 15.938

Surface and Volume Properties
Accessible surface: 675.663	Positive charged surface: 491.989	Negative charged surface: 179.753	Volume: 383
Hydrophobic surface: 565.704	Hydrophilic surface: 109.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules

MMs01177256
COMGENEX-ZINC06669062