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MMsINC code: MMs00983374

Type: Neutral
Formula: C₂₁H₂₇N₃O₂S

SMILES:

s1c-2c(cc1C(=O)NCCCN1CCN(CC1)CC)COc1c-2cccc1

InChI:

InChI=1/C21H27N3O2S/c1-2-23-10-12-24(13-11-23)9-5-8-22-21(25)19-14-16-15-26-18-7-4-3-6-17(18)20(16)27-19/h3-4,6-7,14H,2,5,8-13,15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.33 kcal/mol

Physical Properties
Molecular Weight: 385.532 g/mol	logS: -4.37924	SlogP: 3.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0177547	Sterimol/B1: 2.32599	Sterimol/B2: 3.41224	Sterimol/B3: 4.43729
Sterimol/B4: 7.50289	Sterimol/L: 21.1725

Surface and Volume Properties
Accessible surface: 690.287	Positive charged surface: 492.922	Negative charged surface: 197.365	Volume: 377.875
Hydrophobic surface: 593.456	Hydrophilic surface: 96.831

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

MMs00983375
CHEMDIV-ZINC05050556