MMsINC Database Search


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MMsINC code: MMs01137799

Type: Neutral
Formula: C₂₅H₃₀N₂O

SMILES:

O=C(NCCCCCC)c1cc(n(c1C)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C25H30N2O/c1-4-5-6-10-17-26-25(28)23-18-24(21-11-8-7-9-12-21)27(20(23)3)22-15-13-19(2)14-16-22/h7-9,11-16,18H,4-6,10,17H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5883 kcal/mol

Physical Properties
Molecular Weight: 374.528 g/mol	logS: -6.94923	SlogP: 6.07124	Reactive groups: 0

Topological Properties
Globularity: 0.0211661	Sterimol/B1: 3.28925	Sterimol/B2: 3.58851	Sterimol/B3: 5.67152
Sterimol/B4: 6.059	Sterimol/L: 21.9819

Surface and Volume Properties
Accessible surface: 720.377	Positive charged surface: 479.516	Negative charged surface: 240.861	Volume: 404
Hydrophobic surface: 652.37	Hydrophilic surface: 68.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.