MMsINC Database Search


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MMsINC code: MMs01217105

Type: Neutral
Formula: C₂₁H₂₈N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N(CCC)C)CC

InChI:

InChI=1/C21H28N4OS/c1-4-12-25(3)19-13-17(5-2)23-21(24-19)27-14-15-6-8-16(9-7-15)20(26)22-18-10-11-18/h6-9,13,18H,4-5,10-12,14H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.701 kcal/mol

Physical Properties
Molecular Weight: 384.548 g/mol	logS: -5.6601	SlogP: 4.33607	Reactive groups: 0

Topological Properties
Globularity: 0.0402637	Sterimol/B1: 2.69868	Sterimol/B2: 4.60419	Sterimol/B3: 5.42153
Sterimol/B4: 6.65995	Sterimol/L: 22.4783

Surface and Volume Properties
Accessible surface: 731.948	Positive charged surface: 497.739	Negative charged surface: 234.21	Volume: 393.125
Hydrophobic surface: 530.476	Hydrophilic surface: 201.472

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.