MMsINC Database Search


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MMsINC code: MMs01217474

Type: Neutral
Formula: C₂₁H₃₀N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCOC)c1nc(C)c(C)c(n1)N(CC)CC

InChI:

InChI=1/C21H30N4O2S/c1-6-25(7-2)19-15(3)16(4)23-21(24-19)28-14-17-8-10-18(11-9-17)20(26)22-12-13-27-5/h8-11H,6-7,12-14H2,1-5H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.765 kcal/mol

Physical Properties
Molecular Weight: 402.563 g/mol	logS: -5.3345	SlogP: 3.87454	Reactive groups: 0

Topological Properties
Globularity: 0.0592791	Sterimol/B1: 2.56874	Sterimol/B2: 4.96994	Sterimol/B3: 5.84378
Sterimol/B4: 6.9366	Sterimol/L: 20.4419

Surface and Volume Properties
Accessible surface: 748.067	Positive charged surface: 537.311	Negative charged surface: 210.756	Volume: 405.25
Hydrophobic surface: 594.063	Hydrophilic surface: 154.004

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.