MMsINC Database Search


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MMsINC code: MMs03680855

Type: Neutral
Formula: C₁₈H₃₀N₄OS

SMILES:

S=C(N(Cc1ncccc1)CCCN1CCOCC1)NC(CC)C

InChI:

InChI=1/C18H30N4OS/c1-3-16(2)20-18(24)22(15-17-7-4-5-8-19-17)10-6-9-21-11-13-23-14-12-21/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7019 kcal/mol

Physical Properties
Molecular Weight: 350.531 g/mol	logS: -2.86193	SlogP: 2.5453	Reactive groups: 0

Topological Properties
Globularity: 0.103563	Sterimol/B1: 2.22989	Sterimol/B2: 2.6378	Sterimol/B3: 5.90424
Sterimol/B4: 10.4863	Sterimol/L: 15.6249

Surface and Volume Properties
Accessible surface: 639.265	Positive charged surface: 486.332	Negative charged surface: 152.933	Volume: 362.5
Hydrophobic surface: 529.845	Hydrophilic surface: 109.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03680856
PUBCHEM-ZINC06350891