MMsINC Database Search


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MMsINC code: MMs01302495

Type: Neutral
Formula: C₂₈H₃₆N₂O

SMILES:

O=C/1/C(/CCC\C\1=C/c1ccc(N(CC)CC)cc1)=C/c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C28H36N2O/c1-5-29(6-2)26-16-12-22(13-17-26)20-24-10-9-11-25(28(24)31)21-23-14-18-27(19-15-23)30(7-3)8-4/h12-21H,5-11H2,1-4H3/b24-20-,25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.104 kcal/mol

Physical Properties
Molecular Weight: 416.609 g/mol	logS: -6.08007	SlogP: 6.599	Reactive groups: 1

Topological Properties
Globularity: 0.0273829	Sterimol/B1: 2.36036	Sterimol/B2: 3.18798	Sterimol/B3: 3.39739
Sterimol/B4: 9.88622	Sterimol/L: 20.7374

Surface and Volume Properties
Accessible surface: 760.129	Positive charged surface: 520.888	Negative charged surface: 239.241	Volume: 455
Hydrophobic surface: 617.09	Hydrophilic surface: 143.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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.