MMsINC Database Search


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MMsINC code: MMs00671282

Type: Neutral
Formula: C₂₂H₂₅N₅OS

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)c1nnc(n1C)-c1cc(ccc1)C

InChI:

InChI=1/C22H25N5OS/c1-17-7-6-8-18(15-17)21-23-24-22(25(21)2)29-16-20(28)27-13-11-26(12-14-27)19-9-4-3-5-10-19/h3-10,15H,11-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.208 kcal/mol

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -6.59728	SlogP: 3.59062	Reactive groups: 0

Topological Properties
Globularity: 0.027947	Sterimol/B1: 2.32804	Sterimol/B2: 3.25491	Sterimol/B3: 4.23075
Sterimol/B4: 7.66389	Sterimol/L: 21.6919

Surface and Volume Properties
Accessible surface: 701.996	Positive charged surface: 448.027	Negative charged surface: 253.968	Volume: 395.125
Hydrophobic surface: 587.003	Hydrophilic surface: 114.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.