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MMsINC code: MMs01032909

Type: Neutral
Formula: C₂₀H₃₀N₄O₂S

SMILES:

S1CCC(=O)N(c2c1cccc2)CC(=O)NCCCN1CCN(CC1)CC

InChI:

InChI=1/C20H30N4O2S/c1-2-22-11-13-23(14-12-22)10-5-9-21-19(25)16-24-17-6-3-4-7-18(17)27-15-8-20(24)26/h3-4,6-7H,2,5,8-16H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.896 kcal/mol

Physical Properties
Molecular Weight: 390.552 g/mol	logS: -3.17931	SlogP: 1.6592	Reactive groups: 0

Topological Properties
Globularity: 0.0489877	Sterimol/B1: 3.30499	Sterimol/B2: 3.47743	Sterimol/B3: 4.96539
Sterimol/B4: 6.12982	Sterimol/L: 20.1154

Surface and Volume Properties
Accessible surface: 688.348	Positive charged surface: 522.786	Negative charged surface: 165.562	Volume: 384.375
Hydrophobic surface: 563.164	Hydrophilic surface: 125.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01032910
CHEMDIV-ZINC06805653