MMsINC Database Search


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MMsINC code: MMs03500398

Type: Neutral
Formula: C₂₃H₂₈N₄S

SMILES:

S=C(Nc1c(cccc1C)C)N(Cc1ccccc1C)CCCn1ccnc1

InChI:

InChI=1/C23H28N4S/c1-18-8-4-5-11-21(18)16-27(14-7-13-26-15-12-24-17-26)23(28)25-22-19(2)9-6-10-20(22)3/h4-6,8-12,15,17H,7,13-14,16H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.42 kcal/mol

Physical Properties
Molecular Weight: 392.571 g/mol	logS: -5.83288	SlogP: 5.63046	Reactive groups: 0

Topological Properties
Globularity: 0.0693537	Sterimol/B1: 3.32139	Sterimol/B2: 3.49945	Sterimol/B3: 4.1995
Sterimol/B4: 9.99637	Sterimol/L: 15.8723

Surface and Volume Properties
Accessible surface: 660.848	Positive charged surface: 429.095	Negative charged surface: 231.753	Volume: 401.5
Hydrophobic surface: 577.68	Hydrophilic surface: 83.168

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.