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MMsINC code: MMs00972588

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S

SMILES:

s1c-2c(cc1C(=O)NCCN(CCCC)C)C(=O)Nc1c-2cc(cc1)C

InChI:

InChI=1/C20H25N3O2S/c1-4-5-9-23(3)10-8-21-20(25)17-12-15-18(26-17)14-11-13(2)6-7-16(14)22-19(15)24/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4326 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -5.47336	SlogP: 3.75092	Reactive groups: 0

Topological Properties
Globularity: 0.014695	Sterimol/B1: 2.40982	Sterimol/B2: 4.28562	Sterimol/B3: 4.47967
Sterimol/B4: 6.79924	Sterimol/L: 21.1142

Surface and Volume Properties
Accessible surface: 679.993	Positive charged surface: 445.467	Negative charged surface: 234.526	Volume: 363.625
Hydrophobic surface: 538.085	Hydrophilic surface: 141.908

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00972589
CHEMDIV-ZINC04953985