MMsINC Database Search


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MMsINC code: MMs02101143

Type: Neutral
Formula: C₁₉H₂₃N₃S

SMILES:

S(Cc1ccc(cc1)C)c1nc(NC2CC2)c2CCCCc2n1

InChI:

InChI=1/C19H23N3S/c1-13-6-8-14(9-7-13)12-23-19-21-17-5-3-2-4-16(17)18(22-19)20-15-10-11-15/h6-9,15H,2-5,10-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6283 kcal/mol

Physical Properties
Molecular Weight: 325.48 g/mol	logS: -5.90161	SlogP: 4.79676	Reactive groups: 0

Topological Properties
Globularity: 0.0488649	Sterimol/B1: 3.60804	Sterimol/B2: 3.63905	Sterimol/B3: 4.49953
Sterimol/B4: 6.89948	Sterimol/L: 17.6682

Surface and Volume Properties
Accessible surface: 619.998	Positive charged surface: 400.777	Negative charged surface: 219.221	Volume: 331.375
Hydrophobic surface: 501.488	Hydrophilic surface: 118.51

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.