MMsINC Database Search


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MMsINC code: MMs03775746

Type: Neutral
Formula: C₂₂H₂₅N₅S+2

SMILES:

s1cc([n+](CCC[n+]2cc[nH]c2)c1Nc1cccnc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23N5S/c1-17-6-7-19(13-18(17)2)21-15-28-22(25-20-5-3-8-23-14-20)27(21)11-4-10-26-12-9-24-16-26/h3,5-9,12-16H,4,10-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.945 kcal/mol

Physical Properties
Molecular Weight: 391.543 g/mol	logS: -4.90102	SlogP: 4.69674	Reactive groups: 0

Topological Properties
Globularity: 0.0702565	Sterimol/B1: 3.68699	Sterimol/B2: 3.81392	Sterimol/B3: 5.13178
Sterimol/B4: 8.00441	Sterimol/L: 17.1796

Surface and Volume Properties
Accessible surface: 669.463	Positive charged surface: 486.285	Negative charged surface: 183.178	Volume: 384.75
Hydrophobic surface: 516.241	Hydrophilic surface: 153.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.