MMsINC Database Search


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MMsINC code: MMs01213555

Type: Ionized
Formula: C₂₂H₃₂N₅OS+

SMILES:

s1nc(nc1N1CCC(CC1)C(=O)NCC[NH+]1CCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C22H31N5OS/c1-17-4-6-18(7-5-17)16-20-24-22(29-25-20)27-13-8-19(9-14-27)21(28)23-10-15-26-11-2-3-12-26/h4-7,19H,2-3,8-16H2,1H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4987 kcal/mol

Physical Properties
Molecular Weight: 414.598 g/mol	logS: -4.26648	SlogP: 1.44859	Reactive groups: 0

Topological Properties
Globularity: 0.0473478	Sterimol/B1: 2.32618	Sterimol/B2: 3.45162	Sterimol/B3: 5.18709
Sterimol/B4: 7.38377	Sterimol/L: 22.8854

Surface and Volume Properties
Accessible surface: 751.702	Positive charged surface: 599.504	Negative charged surface: 152.197	Volume: 419.375
Hydrophobic surface: 638.848	Hydrophilic surface: 112.854

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

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Parent related molecule:

MMs01213554
COMGENEX-ZINC06834466