MMsINC Database Search


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MMsINC code: MMs00242858

Type: Neutral
Formula: C₂₃H₂₆N₄

SMILES:

n1c(nc(N2CCN(CC2)c2cccc(C)c2C)cc1C)-c1ccccc1

InChI:

InChI=1/C23H26N4/c1-17-8-7-11-21(19(17)3)26-12-14-27(15-13-26)22-16-18(2)24-23(25-22)20-9-5-4-6-10-20/h4-11,16H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.178 kcal/mol

Physical Properties
Molecular Weight: 358.489 g/mol	logS: -6.03044	SlogP: 4.39546	Reactive groups: 0

Topological Properties
Globularity: 0.0605831	Sterimol/B1: 2.83826	Sterimol/B2: 4.37325	Sterimol/B3: 5.19101
Sterimol/B4: 7.54687	Sterimol/L: 18.5149

Surface and Volume Properties
Accessible surface: 655.307	Positive charged surface: 427.48	Negative charged surface: 222.449	Volume: 373.625
Hydrophobic surface: 614.957	Hydrophilic surface: 40.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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.