MMsINC Database Search


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MMsINC code: MMs01886784

Type: Neutral
Formula: C₂₃H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(N2CCN(CC2)c2ccccc2OC)CC1)c1ccc(cc1)C

InChI:

InChI=1/C23H31N3O3S/c1-19-7-9-21(10-8-19)30(27,28)26-13-11-20(12-14-26)24-15-17-25(18-16-24)22-5-3-4-6-23(22)29-2/h3-10,20H,11-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.824 kcal/mol

Physical Properties
Molecular Weight: 429.585 g/mol	logS: -4.1436	SlogP: 2.97892	Reactive groups: 0

Topological Properties
Globularity: 0.0729416	Sterimol/B1: 1.969	Sterimol/B2: 3.59691	Sterimol/B3: 3.73864
Sterimol/B4: 8.87247	Sterimol/L: 17.6687

Surface and Volume Properties
Accessible surface: 713.042	Positive charged surface: 506.561	Negative charged surface: 206.482	Volume: 414.25
Hydrophobic surface: 637.677	Hydrophilic surface: 75.365

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01886785
IBS-ZINC04548332