MMsINC Database Search


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MMsINC code: MMs02733744

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

n1c2c(cccc2)c(\N=C/2\N(CCC\2)Cc2ccccc2)c2CCN(c12)C

InChI:

InChI=1/C23H24N4/c1-26-15-13-19-22(18-10-5-6-11-20(18)24-23(19)26)25-21-12-7-14-27(21)16-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.853 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -4.58726	SlogP: 4.81947	Reactive groups: 0

Topological Properties
Globularity: 0.0998182	Sterimol/B1: 2.51057	Sterimol/B2: 3.95859	Sterimol/B3: 4.07433
Sterimol/B4: 9.24742	Sterimol/L: 15.4115

Surface and Volume Properties
Accessible surface: 611.783	Positive charged surface: 439.86	Negative charged surface: 168.889	Volume: 366.25
Hydrophobic surface: 556.927	Hydrophilic surface: 54.856

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: 0

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Ions/Tautomers related molecules: no related molecules available.