MMsINC Database Search


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MMsINC code: MMs01914395

Type: Ionized
Formula: C₂₂H₃₂N₅+

SMILES:

[NH+](CCn1c2c(nc1NCc1ccc(N(C)C)cc1)cccc2)(CC)CC

InChI:

InChI=1/C22H31N5/c1-5-26(6-2)15-16-27-21-10-8-7-9-20(21)24-22(27)23-17-18-11-13-19(14-12-18)25(3)4/h7-14H,5-6,15-17H2,1-4H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4953 kcal/mol

Physical Properties
Molecular Weight: 366.533 g/mol	logS: -4.32002	SlogP: 3.1719	Reactive groups: 0

Topological Properties
Globularity: 0.0732252	Sterimol/B1: 2.38232	Sterimol/B2: 2.573	Sterimol/B3: 4.88231
Sterimol/B4: 10.8461	Sterimol/L: 17.6984

Surface and Volume Properties
Accessible surface: 706.725	Positive charged surface: 526.708	Negative charged surface: 180.017	Volume: 402.125
Hydrophobic surface: 613.578	Hydrophilic surface: 93.147

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

MMs01914393
IBS-ZINC05026470