MMsINC Database Search


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MMsINC code: MMs03314258

Type: Neutral
Formula: C₁₇H₂₀N₄S

SMILES:

S=C(Nc1ccc(cc1)C)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H20N4S/c1-14-5-7-15(8-6-14)19-17(22)21-12-10-20(11-13-21)16-4-2-3-9-18-16/h2-9H,10-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.929 kcal/mol

Physical Properties
Molecular Weight: 312.441 g/mol	logS: -4.17341	SlogP: 2.90902	Reactive groups: 0

Topological Properties
Globularity: 0.048554	Sterimol/B1: 3.30359	Sterimol/B2: 3.46047	Sterimol/B3: 4.52812
Sterimol/B4: 4.77728	Sterimol/L: 18.5074

Surface and Volume Properties
Accessible surface: 566.937	Positive charged surface: 377.858	Negative charged surface: 189.08	Volume: 307.375
Hydrophobic surface: 486.277	Hydrophilic surface: 80.66

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

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Ions/Tautomers related molecules: no related molecules available.