MMsINC Database Search


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MMsINC code: MMs03241367

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

n1nn(c2c1cccc2)CCC(Nc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C23H24N4/c1-18-11-13-20(14-12-18)24-21(17-19-7-3-2-4-8-19)15-16-27-23-10-6-5-9-22(23)25-26-27/h2-14,21,24H,15-17H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.91 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -5.14653	SlogP: 5.11959	Reactive groups: 0

Topological Properties
Globularity: 0.0939465	Sterimol/B1: 2.35529	Sterimol/B2: 2.87469	Sterimol/B3: 5.54007
Sterimol/B4: 7.14502	Sterimol/L: 17.2852

Surface and Volume Properties
Accessible surface: 622.173	Positive charged surface: 367.773	Negative charged surface: 254.4	Volume: 364.25
Hydrophobic surface: 552.622	Hydrophilic surface: 69.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.