MMsINC Database Search


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

MMsINC code: MMs01353119

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C21H24N4O2/c1-2-27-19-10-6-5-9-18(19)25-13-11-24(12-14-25)15-20-22-17-8-4-3-7-16(17)21(26)23-20/h3-10H,2,11-15H2,1H3,(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.869 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.31313	SlogP: 1.2638	Reactive groups: 0

Topological Properties
Globularity: 0.0906156	Sterimol/B1: 2.43457	Sterimol/B2: 3.06944	Sterimol/B3: 5.03506
Sterimol/B4: 8.37561	Sterimol/L: 18.2133

Surface and Volume Properties
Accessible surface: 644.191	Positive charged surface: 452.186	Negative charged surface: 192.004	Volume: 365.25
Hydrophobic surface: 518.294	Hydrophilic surface: 125.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01353118
ENAMINE-ZINC03290711