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MMsINC code: MMs02021625

Type: Neutral
Formula: C₂₀H₂₇N₃OS

SMILES:

s1cccc1C(N1CCN(CC1)C)C(NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C20H27N3OS/c1-15-6-8-17(9-7-15)20(24)21-16(2)19(18-5-4-14-25-18)23-12-10-22(3)11-13-23/h4-9,14,16,19H,10-13H2,1-3H3,(H,21,24)/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.452 kcal/mol

Physical Properties
Molecular Weight: 357.522 g/mol	logS: -3.85133	SlogP: 3.25902	Reactive groups: 0

Topological Properties
Globularity: 0.237693	Sterimol/B1: 3.73731	Sterimol/B2: 5.24404	Sterimol/B3: 5.82945
Sterimol/B4: 7.47554	Sterimol/L: 14.4088

Surface and Volume Properties
Accessible surface: 617.885	Positive charged surface: 421.567	Negative charged surface: 196.318	Volume: 362.25
Hydrophobic surface: 573.79	Hydrophilic surface: 44.095

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

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

MMs02021626
IFLAB-ZINC04139351