MMsINC Database Search


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MMsINC code: MMs01857021

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

[nH]1c2c(ncnc2N2CCC(CC2)Cc2ccccc2)c2c1cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9391 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -5.87724	SlogP: 4.87859	Reactive groups: 0

Topological Properties
Globularity: 0.0472772	Sterimol/B1: 2.44999	Sterimol/B2: 3.27629	Sterimol/B3: 4.04002
Sterimol/B4: 9.32141	Sterimol/L: 17.3786

Surface and Volume Properties
Accessible surface: 640.058	Positive charged surface: 423.946	Negative charged surface: 211.099	Volume: 363
Hydrophobic surface: 551.633	Hydrophilic surface: 88.425

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: 0

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Ions/Tautomers related molecules: no related molecules available.