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MMsINC code: MMs00921780

Type: Neutral
Formula: C₁₉H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCN(Cc1ccccc1)C)CCC

InChI:

InChI=1/C19H31N3O3S/c1-3-14-26(24,25)22-12-7-10-18(16-22)19(23)20-11-13-21(2)15-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9705 kcal/mol

Physical Properties
Molecular Weight: 381.541 g/mol	logS: -2.15078	SlogP: 1.9528	Reactive groups: 0

Topological Properties
Globularity: 0.0402536	Sterimol/B1: 2.15974	Sterimol/B2: 2.71326	Sterimol/B3: 5.04473
Sterimol/B4: 7.91463	Sterimol/L: 20.4982

Surface and Volume Properties
Accessible surface: 691.271	Positive charged surface: 487.77	Negative charged surface: 203.501	Volume: 377.875
Hydrophobic surface: 565.577	Hydrophilic surface: 125.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00921781
CHEMDIV-ZINC03958535