MMsINC Database Search


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MMsINC code: MMs00812343

Type: Neutral
Formula: C₂₃H₂₆N₄

SMILES:

n1c(nc(N\N=C(\C)/c2ccc(cc2)CCCC)cc1C)-c1ccccc1

InChI:

InChI=1/C23H26N4/c1-4-5-9-19-12-14-20(15-13-19)18(3)26-27-22-16-17(2)24-23(25-22)21-10-7-6-8-11-21/h6-8,10-16H,4-5,9H2,1-3H3,(H,24,25,27)/b26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8619 kcal/mol

Physical Properties
Molecular Weight: 358.489 g/mol	logS: -7.54582	SlogP: 5.63069	Reactive groups: 0

Topological Properties
Globularity: 0.0240446	Sterimol/B1: 2.06066	Sterimol/B2: 4.56287	Sterimol/B3: 5.72633
Sterimol/B4: 7.41887	Sterimol/L: 19.5593

Surface and Volume Properties
Accessible surface: 698.773	Positive charged surface: 433.595	Negative charged surface: 259.999	Volume: 380
Hydrophobic surface: 624.645	Hydrophilic surface: 74.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.