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MMsINC code: MMs01195881

Type: Neutral
Formula: C₁₉H₂₉N₃O₃S

SMILES:

S1C(CC)C(=O)N(CCN2CCNCC2)C1c1cc(OC)ccc1OC

InChI:

InChI=1/C19H29N3O3S/c1-4-17-18(23)22(12-11-21-9-7-20-8-10-21)19(26-17)15-13-14(24-2)5-6-16(15)25-3/h5-6,13,17,19-20H,4,7-12H2,1-3H3/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4027 kcal/mol

Physical Properties
Molecular Weight: 379.525 g/mol	logS: -2.88988	SlogP: 2.0571	Reactive groups: 0

Topological Properties
Globularity: 0.281284	Sterimol/B1: 2.27274	Sterimol/B2: 5.26199	Sterimol/B3: 6.42578
Sterimol/B4: 9.76566	Sterimol/L: 15.1632

Surface and Volume Properties
Accessible surface: 658.01	Positive charged surface: 528.91	Negative charged surface: 129.1	Volume: 370.875
Hydrophobic surface: 535.687	Hydrophilic surface: 122.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01195883
COMGENEX-ZINC06727684