MMsINC Database Search


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MMsINC code: MMs01851597

Type: Neutral
Formula: C₂₆H₃₁N₅OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CCN(CC1)CCn1c(ccc1C)C)C)-c1ccccc1C

InChI:

InChI=1/C26H31N5OS/c1-18-7-5-6-8-23(18)31-26-22(21(4)27-31)17-24(33-26)25(32)29-14-11-28(12-15-29)13-16-30-19(2)9-10-20(30)3/h5-10,17H,11-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.527 kcal/mol

Physical Properties
Molecular Weight: 461.634 g/mol	logS: -5.27572	SlogP: 4.84658	Reactive groups: 0

Topological Properties
Globularity: 0.0662368	Sterimol/B1: 3.04796	Sterimol/B2: 5.67245	Sterimol/B3: 5.90654
Sterimol/B4: 7.09773	Sterimol/L: 19.9683

Surface and Volume Properties
Accessible surface: 781.725	Positive charged surface: 489.26	Negative charged surface: 286.937	Volume: 456.5
Hydrophobic surface: 729.237	Hydrophilic surface: 52.488

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules

MMs01851598
IBS-ZINC02400185