MMsINC Database Search


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MMsINC code: MMs00885423

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

n1cnc2n(cc(c2c1N(CC)CC)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C23H24N4/c1-4-26(5-2)22-21-20(18-11-7-6-8-12-18)15-27(23(21)25-16-24-22)19-13-9-10-17(3)14-19/h6-16H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.762 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -7.32596	SlogP: 5.24212	Reactive groups: 0

Topological Properties
Globularity: 0.126103	Sterimol/B1: 2.24061	Sterimol/B2: 4.25887	Sterimol/B3: 6.16165
Sterimol/B4: 7.6216	Sterimol/L: 15.446

Surface and Volume Properties
Accessible surface: 619.895	Positive charged surface: 401.199	Negative charged surface: 217.029	Volume: 371.625
Hydrophobic surface: 516.45	Hydrophilic surface: 103.445

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.