MMsINC Database Search


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MMsINC code: MMs02047425

Type: Neutral
Formula: C₂₁H₂₀N₄O₃S

SMILES:

s1c2c(nc1N(C(=O)c1ccc(cc1)C#N)CCN(C)C)cc1OCCOc1c2

InChI:

InChI=1/C21H20N4O3S/c1-24(2)7-8-25(20(26)15-5-3-14(13-22)4-6-15)21-23-16-11-17-18(12-19(16)29-21)28-10-9-27-17/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.201 kcal/mol

Physical Properties
Molecular Weight: 408.482 g/mol	logS: -5.03415	SlogP: 3.14758	Reactive groups: 0

Topological Properties
Globularity: 0.0230182	Sterimol/B1: 2.30579	Sterimol/B2: 2.44226	Sterimol/B3: 3.9849
Sterimol/B4: 9.78595	Sterimol/L: 20.0227

Surface and Volume Properties
Accessible surface: 652.066	Positive charged surface: 438.064	Negative charged surface: 214.002	Volume: 372.375
Hydrophobic surface: 497.346	Hydrophilic surface: 154.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: no related molecules available.