MMsINC Database Search


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MMsINC code: MMs01401232

Type: Neutral
Formula: C₁₈H₂₃N₃S

SMILES:

S=C(Nc1ccc(N(C(C)C)c2ccccc2)cc1)NCC

InChI:

InChI=1/C18H23N3S/c1-4-19-18(22)20-15-10-12-17(13-11-15)21(14(2)3)16-8-6-5-7-9-16/h5-14H,4H2,1-3H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.244 kcal/mol

Physical Properties
Molecular Weight: 313.469 g/mol	logS: -5.37773	SlogP: 4.5394	Reactive groups: 0

Topological Properties
Globularity: 0.0656847	Sterimol/B1: 3.7633	Sterimol/B2: 4.01112	Sterimol/B3: 4.93141
Sterimol/B4: 5.11877	Sterimol/L: 16.2209

Surface and Volume Properties
Accessible surface: 587.198	Positive charged surface: 371.718	Negative charged surface: 215.479	Volume: 323.5
Hydrophobic surface: 438.43	Hydrophilic surface: 148.768

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