MMsINC Database Search


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MMsINC code: MMs02962307

Type: Neutral
Formula: C₂₀H₂₈N₄S

SMILES:

S=C(Nc1ccccc1CC)N(C(C)c1cccnc1)CCN(C)C

InChI:

InChI=1/C20H28N4S/c1-5-17-9-6-7-11-19(17)22-20(25)24(14-13-23(3)4)16(2)18-10-8-12-21-15-18/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.546 kcal/mol

Physical Properties
Molecular Weight: 356.538 g/mol	logS: -4.18633	SlogP: 4.06107	Reactive groups: 0

Topological Properties
Globularity: 0.11842	Sterimol/B1: 2.68528	Sterimol/B2: 4.95547	Sterimol/B3: 5.4025
Sterimol/B4: 7.38348	Sterimol/L: 15.4959

Surface and Volume Properties
Accessible surface: 609.847	Positive charged surface: 413.21	Negative charged surface: 196.638	Volume: 370.375
Hydrophobic surface: 513.31	Hydrophilic surface: 96.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02962308
PUBCHEM-ZINC02934115