MMsINC Database Search


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MMsINC code: MMs03074572

Type: Neutral
Formula: C₂₃H₂₄N₄S

SMILES:

S=C(NCc1ccccc1)NCCn1c2c(c3c1nc(cc3C)C)cccc2

InChI:

InChI=1/C23H24N4S/c1-16-14-17(2)26-22-21(16)19-10-6-7-11-20(19)27(22)13-12-24-23(28)25-15-18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8188 kcal/mol

Physical Properties
Molecular Weight: 388.539 g/mol	logS: -7.65259	SlogP: 5.00344	Reactive groups: 1

Topological Properties
Globularity: 0.0282625	Sterimol/B1: 3.81571	Sterimol/B2: 4.02839	Sterimol/B3: 5.75024
Sterimol/B4: 7.04175	Sterimol/L: 19.8524

Surface and Volume Properties
Accessible surface: 705.546	Positive charged surface: 414.083	Negative charged surface: 279.54	Volume: 389.5
Hydrophobic surface: 604.506	Hydrophilic surface: 101.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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.