MMsINC Database Search


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MMsINC code: MMs01200794

Type: Neutral
Formula: C₂₁H₃₀N₄O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NC(C)C)c1nc(cc(n1)N(CC)CC)COC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1602 kcal/mol

Physical Properties
Molecular Weight: 402.563 g/mol	logS: -5.64154	SlogP: 4.4325	Reactive groups: 0

Topological Properties
Globularity: 0.0678489	Sterimol/B1: 2.08096	Sterimol/B2: 5.4135	Sterimol/B3: 7.40957
Sterimol/B4: 7.50128	Sterimol/L: 20.2261

Surface and Volume Properties
Accessible surface: 760.831	Positive charged surface: 543.589	Negative charged surface: 217.242	Volume: 408.125
Hydrophobic surface: 557.48	Hydrophilic surface: 203.351

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.