MMsINC Database Search


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MMsINC code: MMs00900269

Type: Neutral
Formula: C₂₄H₂₆N₄

SMILES:

n1cnc2n(cc(c2c1N(CCC)CCC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H26N4/c1-3-15-27(16-4-2)23-22-21(19-11-7-5-8-12-19)17-28(24(22)26-18-25-23)20-13-9-6-10-14-20/h5-14,17-18H,3-4,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.599 kcal/mol

Physical Properties
Molecular Weight: 370.5 g/mol	logS: -7.25558	SlogP: 5.7139	Reactive groups: 0

Topological Properties
Globularity: 0.226624	Sterimol/B1: 2.35798	Sterimol/B2: 4.73114	Sterimol/B3: 6.84414
Sterimol/B4: 8.5239	Sterimol/L: 16.5983

Surface and Volume Properties
Accessible surface: 648.379	Positive charged surface: 427.078	Negative charged surface: 219.84	Volume: 386.25
Hydrophobic surface: 545.117	Hydrophilic surface: 103.262

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.