MMsINC Database Search


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

MMsINC code: MMs01371033

Type: Neutral
Formula: C₂₀H₂₆N₃O₃+

SMILES:

O(C(=O)c1n(ccc1)C)C(C(=O)N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H25N3O3/c1-16(26-20(25)18-9-6-10-21(18)2)19(24)23-13-11-22(12-14-23)15-17-7-4-3-5-8-17/h3-10,16H,11-15H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9897 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -2.44079	SlogP: 1.1233	Reactive groups: 0

Topological Properties
Globularity: 0.0796868	Sterimol/B1: 2.15	Sterimol/B2: 3.11475	Sterimol/B3: 5.05872
Sterimol/B4: 7.59484	Sterimol/L: 18.9236

Surface and Volume Properties
Accessible surface: 643.42	Positive charged surface: 430.879	Negative charged surface: 212.542	Volume: 361.875
Hydrophobic surface: 522.746	Hydrophilic surface: 120.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs01371034
ENAMINE-ZINC03322564