MMsINC Database Search


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MMsINC code: MMs01217104

Type: Neutral
Formula: C₂₀H₂₈N₄OS

SMILES:

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

InChI:

InChI=1/C20H28N4OS/c1-5-12-24(4)18-13-17(6-2)22-20(23-18)26-14-15-8-10-16(11-9-15)19(25)21-7-3/h8-11,13H,5-7,12,14H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8052 kcal/mol

Physical Properties
Molecular Weight: 372.537 g/mol	logS: -5.43493	SlogP: 4.19357	Reactive groups: 0

Topological Properties
Globularity: 0.04323	Sterimol/B1: 2.72187	Sterimol/B2: 4.60553	Sterimol/B3: 5.34539
Sterimol/B4: 6.65765	Sterimol/L: 22.2285

Surface and Volume Properties
Accessible surface: 718.354	Positive charged surface: 497.366	Negative charged surface: 220.988	Volume: 383.375
Hydrophobic surface: 535.284	Hydrophilic surface: 183.07

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.