MMsINC Database Search


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

MMsINC code: MMs01219939

Type: Ionized
Formula: C₂₃H₃₅N₄O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1c(n(nc1CCC)-c1ccccc1C)CCC

InChI:

InChI=1/C23H34N4O/c1-5-10-19-22(23(28)26-16-14-25(7-3)15-17-26)21(11-6-2)27(24-19)20-13-9-8-12-18(20)4/h8-9,12-13H,5-7,10-11,14-17H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0817 kcal/mol

Physical Properties
Molecular Weight: 383.56 g/mol	logS: -4.14971	SlogP: 2.44626	Reactive groups: 0

Topological Properties
Globularity: 0.205184	Sterimol/B1: 2.16802	Sterimol/B2: 4.10209	Sterimol/B3: 5.56744
Sterimol/B4: 11.2602	Sterimol/L: 16.5083

Surface and Volume Properties
Accessible surface: 702.639	Positive charged surface: 523.442	Negative charged surface: 179.197	Volume: 415.375
Hydrophobic surface: 587.483	Hydrophilic surface: 115.156

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:

Parent related molecule:

MMs01219938
COMGENEX-ZINC06873185