MMsINC Database Search


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MMsINC code: MMs01852231

Type: Neutral
Formula: C₁₈H₁₉N₄O₂S+

SMILES:

s1ccnc1NC(=O)C[n+]1cc(n2CCCc12)-c1ccc(OC)cc1

InChI:

InChI=1/C18H18N4O2S/c1-24-14-6-4-13(5-7-14)15-11-21(17-3-2-9-22(15)17)12-16(23)20-18-19-8-10-25-18/h4-8,10-11H,2-3,9,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.366 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -3.88355	SlogP: 3.02537	Reactive groups: 0

Topological Properties
Globularity: 0.0707419	Sterimol/B1: 3.47332	Sterimol/B2: 3.72493	Sterimol/B3: 4.74073
Sterimol/B4: 7.17705	Sterimol/L: 19.3896

Surface and Volume Properties
Accessible surface: 617.017	Positive charged surface: 438.159	Negative charged surface: 178.858	Volume: 328.5
Hydrophobic surface: 501.772	Hydrophilic surface: 115.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.