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MMsINC code: MMs01065474

Type: Neutral
Formula: C₂₂H₃₁N₅OS

SMILES:

S(C)c1nc(CCC)c(cn1)C(=O)Nc1ccc(cc1)CN1CCN(CC1)CC

InChI:

InChI=1/C22H31N5OS/c1-4-6-20-19(15-23-22(25-20)29-3)21(28)24-18-9-7-17(8-10-18)16-27-13-11-26(5-2)12-14-27/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.261 kcal/mol

Physical Properties
Molecular Weight: 413.59 g/mol	logS: -5.15664	SlogP: 3.80717	Reactive groups: 0

Topological Properties
Globularity: 0.076896	Sterimol/B1: 2.11091	Sterimol/B2: 4.03622	Sterimol/B3: 5.23427
Sterimol/B4: 9.00944	Sterimol/L: 20.7899

Surface and Volume Properties
Accessible surface: 737.972	Positive charged surface: 537.122	Negative charged surface: 200.85	Volume: 412.875
Hydrophobic surface: 594.673	Hydrophilic surface: 143.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01065475
CHEMDIV-ZINC06938465