MMsINC Database Search


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MMsINC code: MMs00174105

Type: Neutral
Formula: C₁₈H₂₂N₆S

SMILES:

s1c2ncnc(N3CCN(CC3)c3nc(cc(n3)C)C)c2cc1CC

InChI:

InChI=1/C18H22N6S/c1-4-14-10-15-16(19-11-20-17(15)25-14)23-5-7-24(8-6-23)18-21-12(2)9-13(3)22-18/h9-11H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.891 kcal/mol

Physical Properties
Molecular Weight: 354.482 g/mol	logS: -5.30847	SlogP: 2.98711	Reactive groups: 0

Topological Properties
Globularity: 0.0869905	Sterimol/B1: 2.53364	Sterimol/B2: 2.71659	Sterimol/B3: 5.63358
Sterimol/B4: 8.78028	Sterimol/L: 15.9547

Surface and Volume Properties
Accessible surface: 624.239	Positive charged surface: 452.162	Negative charged surface: 168.037	Volume: 340
Hydrophobic surface: 494.293	Hydrophilic surface: 129.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.