MMsINC Database Search


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MMsINC code: MMs00900531

Type: Neutral
Formula: C₂₆H₂₄N₂O₂

SMILES:

O=C(NCCNC(=O)Cc1c2c(ccc1)cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C26H24N2O2/c29-25(17-21-11-5-9-19-7-1-3-13-23(19)21)27-15-16-28-26(30)18-22-12-6-10-20-8-2-4-14-24(20)22/h1-14H,15-18H2,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.838 kcal/mol

Physical Properties
Molecular Weight: 396.49 g/mol	logS: -7.35018	SlogP: 4.01054	Reactive groups: 0

Topological Properties
Globularity: 0.0256661	Sterimol/B1: 2.44984	Sterimol/B2: 2.9752	Sterimol/B3: 4.00316
Sterimol/B4: 7.193	Sterimol/L: 20.8554

Surface and Volume Properties
Accessible surface: 722.769	Positive charged surface: 427.953	Negative charged surface: 277.614	Volume: 400.375
Hydrophobic surface: 643.122	Hydrophilic surface: 79.647

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.