MMsINC Database Search


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MMsINC code: MMs00885326

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

n1cnc2n(cc(c2c1NCCCC)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C23H24N4/c1-3-4-13-24-22-21-20(18-10-6-5-7-11-18)15-27(23(21)26-16-25-22)19-12-8-9-17(2)14-19/h5-12,14-16H,3-4,13H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8514 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -7.58479	SlogP: 5.60792	Reactive groups: 0

Topological Properties
Globularity: 0.0478595	Sterimol/B1: 3.63609	Sterimol/B2: 3.65956	Sterimol/B3: 5.0555
Sterimol/B4: 7.01553	Sterimol/L: 18.8987

Surface and Volume Properties
Accessible surface: 658.192	Positive charged surface: 437.721	Negative charged surface: 215.336	Volume: 372
Hydrophobic surface: 565.587	Hydrophilic surface: 92.605

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.