MMsINC Database Search


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MMsINC code: MMs01923263

Type: Ionized
Formula: C₂₂H₃₁N₄+

SMILES:

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

InChI:

InChI=1/C22H30N4/c1-4-18-11-13-19(14-12-18)17-23-22-24-20-9-7-8-10-21(20)26(22)16-15-25(5-2)6-3/h7-14H,4-6,15-17H2,1-3H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7748 kcal/mol

Physical Properties
Molecular Weight: 351.518 g/mol	logS: -5.38175	SlogP: 3.66827	Reactive groups: 0

Topological Properties
Globularity: 0.0678908	Sterimol/B1: 3.54642	Sterimol/B2: 3.82923	Sterimol/B3: 5.99495
Sterimol/B4: 7.3038	Sterimol/L: 18.0742

Surface and Volume Properties
Accessible surface: 675.941	Positive charged surface: 480.541	Negative charged surface: 195.4	Volume: 387.5
Hydrophobic surface: 568.231	Hydrophilic surface: 107.71

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

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Parent related molecule:

MMs01923261
IBS-ZINC05112205