MMsINC Database Search


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MMsINC code: MMs00382322

Type: Neutral
Formula: C₂₀H₂₅N₅O₃S

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1nnc(n1CCOC)-c1ccoc1C

InChI:

InChI=1/C20H25N5O3S/c1-14-17(9-11-28-14)19-22-23-20(25(19)10-12-27-4)29-13-18(26)21-15-5-7-16(8-6-15)24(2)3/h5-9,11H,10,12-13H2,1-4H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5576 kcal/mol

Physical Properties
Molecular Weight: 415.518 g/mol	logS: -6.16471	SlogP: 3.55612	Reactive groups: 0

Topological Properties
Globularity: 0.0291472	Sterimol/B1: 2.20697	Sterimol/B2: 2.26739	Sterimol/B3: 5.85618
Sterimol/B4: 8.96342	Sterimol/L: 21.9027

Surface and Volume Properties
Accessible surface: 731.203	Positive charged surface: 502.323	Negative charged surface: 228.88	Volume: 395.625
Hydrophobic surface: 603.233	Hydrophilic surface: 127.97

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: no related molecules available.