MMsINC Database Search


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MMsINC code: MMs00723032

Type: Tautomer
Formula: C₁₆H₂₅N₃S

SMILES:

S=C(Nc1ccc(cc1)CCCC)N1CCN(CC1)C

InChI:

InChI=1/C16H25N3S/c1-3-4-5-14-6-8-15(9-7-14)17-16(20)19-12-10-18(2)11-13-19/h6-9H,3-5,10-13H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5008 kcal/mol

Physical Properties
Molecular Weight: 291.463 g/mol	logS: -4.84209	SlogP: 2.97337	Reactive groups: 0

Topological Properties
Globularity: 0.0338979	Sterimol/B1: 2.6567	Sterimol/B2: 3.06955	Sterimol/B3: 4.3648
Sterimol/B4: 5.04978	Sterimol/L: 19.5669

Surface and Volume Properties
Accessible surface: 574.703	Positive charged surface: 433.924	Negative charged surface: 140.779	Volume: 304.25
Hydrophobic surface: 488.696	Hydrophilic surface: 86.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00723031
CHEMBRIDGE-ZINC02836768