MMsINC Database Search


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MMsINC code: MMs01356745

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C23H26N4O/c1-17-16-18(2)27(25-17)22-10-6-19(7-11-22)23(28)24-20-8-12-21(13-9-20)26-14-4-3-5-15-26/h6-13,16H,3-5,14-15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.365 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -4.81712	SlogP: 4.73174	Reactive groups: 0

Topological Properties
Globularity: 0.0295687	Sterimol/B1: 2.22915	Sterimol/B2: 2.77871	Sterimol/B3: 4.58463
Sterimol/B4: 6.26118	Sterimol/L: 22.6346

Surface and Volume Properties
Accessible surface: 677.682	Positive charged surface: 434.958	Negative charged surface: 242.724	Volume: 379.25
Hydrophobic surface: 610.352	Hydrophilic surface: 67.33

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.